Component and Thermodynamic

Data Input Manual

Volume I:
Component Data

PRO/II 5.5 Edition

Component and Thermodynamic The software described in this guide is furnished under a license
Data Input Manual agreement and may be used only in accordance with the terms of
that agreement. Information in this document is subject to
change without notice. Simulation Sciences, Inc. assumes no
liability for any damage to any hardware or software component
or any loss of data that may occur as a result of the use of the
information contained in this manual.
Copyright Notice Copyright © 2001 Simulation Sciences, Inc. All rights reserved.
No part of this publication may be copied and/or distributed
without the express written permission of Simulation Sciences,
Inc., 601 Valencia Ave., Brea, CA 92823-6346.
Trademarks PRO/I, PIPEPHASE, NETOPT, and SIMSCI are registered marks
of Simulation Sciences, Inc.

Printed in the United States of America, September 2001.

 Contents

Chapter 1
Component Data Overview
General Information. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-1-1
Input Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-1-6
Category Heading Statement. . . . . . . . . . . . . . . . . . . . . . . . I-1-6
Notes Statement . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-1-7
Remaining COMPONENT Data Category Statements. . . . I-1-8

Chapter 2
Component Definition
General Information. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-2-1
Input Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-2-2
Component Definition . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-2-2
Allowable Phases . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-2-4
Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-2-5

Chapter 3
Common Components
Pure Component Library - Most Common Components. . . . . . I-3-1

Chapter 4
Pure Component Library — Sorted Alphabetically
Master List — Sorted Alphabetically . . . . . . . . . . . . . . . . . . . . I-4-1

Chapter 5
Pure Component Library — Sorted by Formula
Master List - Sorted by Formula . . . . . . . . . . . . . . . . . . . . . . . . I-5-1

Component Data Input Manual I-iii

 Chapter 6
Petroleum Component Properties
General Information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-6-1
Input Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-6-1
Petroleum Component Characterizations . . . . . . . . . . . . . I-6-1
Component Definition for Synfuel Components . . . . . . . . I-6-5

Chapter 7
Solid Component Properties
General Information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-7-1
Input Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-7-2
Solid Attributes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-7-2
Pure Component Properties . . . . . . . . . . . . . . . . . . . . . . . . . . . I-7-2
Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-7-3

Chapter 8
Component Properties
General Information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-8-1
Data Requirements . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-8-1
Hierarchy . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-8-4
Input Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-8-4
Pure Component Properties . . . . . . . . . . . . . . . . . . . . . . . . I-8-4
Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-8-21

Chapter 9
UNIFAC Structural Groups
General Information . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-9-1
Input Description . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-9-1
Component Structural Data for UNIFAC . . . . . . . . . . . . . I-9-1
Examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I-9-2

Index

I-iv Contents
 Chapter 1
Component Data Overview

General Information
The Component Data Category is required for PRO/II. In
PIPEPHASE, this category is required for the simulation of
compositional fluids in PIPEPHASE, but should not be included
when simulating non-compositional fluids.

The Component Data Category defines the pure components and

pseudocomponents in the problem and, if necessary, defines or
modifies component properties. All components encountered in a
problem, except for assay stream components, must be defined in
this Category. Streams defined by distillation assay curves in the
Stream Data Category are broken into pseudocomponents based on
the rules defined in the Component Data Category.

Component Data Input Manual I-1-1

 Table 1-1: Component Data Category of Input
Statement Keyword For details
see
Category Heading Statement, Required
COMPONENT DATA None Chapter 1
Notes Statement, Optional
NOTES TEXT = notes line (up to 256 characters) Chapter 1
Component Definition, Conditional
LIBID i, library name, library number, alias/..., Chapter 2
{BANK=PROCESS, SIMSCI, DIPPR,
bankid...} {FILL=SIMSCI}
NONLIBRARY i, name/..., {FILL=SIMSCI}

PETROLEUM i, name, MW, std liq density, NBP/ ...

(densunit, tunit)
PHASE DEFAULT=VL or LS or S or VLS,
{VL=i, j, ..., LS=i,j,..., S=i,j,..., VLS=i,j,...}
Petroleum Component Characterizations, Optional
ASSAY FIT=SPLINE or QUADRATIC or Chapter 6
PDF (NONE, IP, EP, BOTH),
CHARACTERIZE= SIMSCI or LK,
MW= SIMSCI or EXTAPI or CAVETT,
CONVERSION= API87 or API63, or
EDOK, GRAVITY= WATSONK or
PRE301,
{TBPIP= 1, TBPEP= 98}, {NBP=LV or
MID}
CUTPOINTS TBPCUTS=to,t1, ncuts {/t2,ncuts/...},
{CUTSET=SIMSCI}, {BLEND=name},
{DEFAULT}
Definition for Synfuel Components, Optional
SYNCOMP COMP#, {NAME, MW, DENS}, NBP, Chapter 6
{TYPE, ZNUM, CNUM}
SYNLIQ COMP#, NAME, MW, DENS, NBP, Chapter 6
(W or V or M) P, O, N, A

{ } = Optional entries; ( ) = Keyword qualifiers; Values given are defaults; Underlined keywords are defaults.

Solid Attributes, Optional

ATTR COMP=i, {PSD=s0, s1,...,} Chapter 7
GENERAL=10, {GNAME=text1,text2,...}

I-1-2 Component Data Overview

 Table 1-1: Component Data Category of Input
Statement Keyword For details
see
Component Properties, Optional
Component invariant properties and constants
MW i, value/... Chapter 8
SPGR i, value/...
API i, value/...
NBP(unit) i, value/...
ACENTRIC i, value/...
VC(unit, M or WT) i, value/...
TC(unit) i, value/...
PC(unit) i, value/...
RACKETT i, value/...
CNUM i, value/...
ZNUM i, value/...
DIPOLE(unit) i, value/...
RADIUS(unit) i, value/...
SOLUPARA i, value/...
MOLVOL(unit) i, value/...
STDDENSITY(unit) i, value/...
HCOMBUST(unit, M or WT) i, value/...
HVAPORIZE(unit, M or WT) i, value/...
HFUSION(unit, M or WT) i, value/...
NMP(unit) i, value/...
PTP(unit) i, value/...
TTP(unit) i, value/...
GHV(unit, M or WT) i, value/...
LHV(unit, M or WT) i, value/...
SVTB i, value/...
SLTM i, value/...
HVTB i, value/...
HLTB i, value/...
HLTM i, value/...
PARACHOR i, value/...
PENELOUX(volunit) i, value/...

Component Data Input Manual I-1-3

 Table 1-1: Component Data Category of Input
Statement Keyword For details
see
Component invariant special properties
<property> {GAMMA=value, REFINDEX=value, Table 8-4
(qualifier) REVALUE(unit)=value}
DATA(unit) i, datvalue/...,
INDEX i, indvalue/...
User-defined special refinery properties
SPROP(i) {GAMMA=1.0, REFINDEX=value, Chapter 8
REFVALUE=value, NAME=text}
DATA i, datvalue/...,
INDEX i, indvalue/...
Multi-property entries
FORMATION i, enthalpy, Gibbs/... Chapter 8
(V or L or S,
unit, M or WT)
VANDERWAALS i, area, volume/...
Component temperature-dependent properties
<property> CORRELATION=icorr, LN or LOG or Chapter 8
(phase, tunit, EXPFAC=ipos,
propunit, DATA=i, tmax, tmin, c1,..., c8/...
M or WT) or
TABULAR=t1, t2, ...,/i, p1, p2, ...,/...
VP(L or S, same as above
propunit, tunit)
ENTHALPY(I or L same as above
or S, propunit, tunit,
M or WT)
CP(propunit, tunit, same as above
M or WT)
LATENT(propunit, same as above
tunit, M or WT)
DENSITY(L or S, same as above
propunit, tunit,
M or WT)
VISCOSITY(V or L, same as above
propunit, tunit)
CONDUCTIVITY(V same as above
or L, propunit, tunit)
SURFACE(L, same as above
propunit, tunit)

I-1-4 Component Data Overview

 Table 1-1: Component Data Category of Input
Statement Keyword For details
see
Component temperature-dependent special properties
KVIS(M or WT or {GAMMA=value, REFINDEX=value, Chapter 5
LV) REFVALUE(kvisunit)=value}
DATA(tunit, t1, t2 /i, p1, p2 /...
kvisunit) t1, t2 /i, p1, p2 /...
INDEX(tunit)
Component Structural Data for UNIFAC, optional
STRUCTURE i, igroup(n)/... Chapter 9
GROUP igroup, Q j, Rj

Note: The SPROP qualifier i is an integer from 1 to 9999. Up to

60 SPROP statements may be given in any one problem.
Note: If data or index values are not supplied, the kinematic
viscosity is computed using the Twu method.

Component Library
Chapter 2 documents how the user identifies to the program the
components present in the simulation. PRO/II comes standard with
an extensive pure component data base of over 1,750 components,
tabulated in Chapter 3, Chapter 4, and Chapter 5. All components
capable of vapor-liquid phase behavior have sufficient information
to be used with generalized K-value predictors and density
calculations. Most components have built in transport property
correlations. A majority of simulations with pure components use
this library exclusively and require no additional pure component
data.

Non-library Components
Components not found in the component library may be entered as
NONLIBRARY components (Chapter 2). The format for entering
user components is straightforward, however users who do this
regularly or need help in estimating unknown required properties
should use SimSci’s DATAPREP program. DATAPREP assists the
user in determining all necessary component properties and
develops a keyword file segment in program ready form. See your
SimSci representative for information regarding the DATAPREP
program.

Component Data Input Manual I-1-5

 Petroleum Components
The program handles petroleum components using industry
standard characterization techniques. The simulator estimates all
required component data given two out of three of molecular
weight, boiling point, or gravity. Refer to Chapter 2, “Component
Definition”, for instructions on how to enter basic PETROLEUM
data; Chapter 6, “Petroleum Component Properties”, for how to
change the default characterization procedures; and the PRO/II
Keyword Manual for entering stream assay data.

Solid Components
The program handles solids with particle size distributions and
user-defined attributes. See Chapter 7, “Solid Component
Properties”, for information on property data requirements for solid
components and associated input format. Chapter 7 is also used to
define particle size intervals and GENERAL attributes.

Component Properties
The user may define or override component properties for all
components in the simulation. This includes components in the
component library, user-defined components, petroleum
pseudocomponents and solid forming components. The properties
include constants (such as molecular weight or critical properties),
as well as temperature dependent properties (such as enthalpies in
various phase states). Where appropriate, properties may be given
on a mole or weight basis. Refer to Chapter 8, “Component
Properties”, for entering component property values.

UNIFAC Data
Chapter 9, “UNIFAC Structural Groups”, discusses the methods for
assigning UNIFAC structural groups and van der Waals parameters
for pure components. As discussed starting in Chapter 5, “Liquid
Activity Methods”, of Volume II of this manual, UNIFAC provides
a means of estimating liquid activity coefficients when actual VLE
or LLE data are unavailable.

Input Description
Category Heading Statement
(required for PRO/II, optional for PIPEPHASE)
COMPONENT DATA

I-1-6 Component Data Overview

 The COMPONENT DATA statement has no entries and is required
for all PRO/II simulations. This category is required for the
simulation of compositional fluids. However, for PIPEPHASE, the
Component Data Category must not be included when simulating
non-compositional fluids.

Notes Statement (optional)

NOTES TEXT = notes line
The NOTES statement in the Component Data Section provides a
TEXT keyword that specifies the actual note.

NOTES This statement must be placed along with the

METHOD statement of the specific thermodynamic
set to which the information pertains. One NOTES
statement is allowed per thermodynamic set.
TEXT This entry specifies the actual
notes line(s). The Notes Data can
be specified in multiple lines, but
only the first 256 characters will be
scanned and the rest will be
discarded.

An example of information added through the NOTES statement

about the origin of the component slate for a feed stream in a
simulation follows:
COMPONENT DATA
NOTES TEXT = The component slate for this simulation &
contains light hydrocarbons from a pipeline.
LIBID 1, ETHANE/ 2, PROPANE/ 3, IBUTANE/ 4, BUTANE

Refer to “Object Annotation Notes” in Chapter 3, “Input

Conventions”, of the PRO/II Keyword Manual and its addendum for
more information.

Component Data Input Manual I-1-7

 Remaining COMPONENT Data Category Statements
The remaining Component Data Category statements are discussed
in subsequent sections:

■ Component Definition (conditional - Chapter 2)

■ Petroleum Component Characterizations (optional - Chapter 6)

■ Solid Attributes (optional - Chapter 7)

■ Component Properties (optional - Chapter 8)

■ Component Structural Data for UNIFAC (optional - Chapter 9)

I-1-8 Component Data Overview

 Chapter 2
Component Definition

General Information
At least one component definition statement is required unless a
petroleum assay stream is defined. Each component in the
simulation has its own unique component number. Although it is
not necessary to supply the components in any particular order, all
of the component numbers must be sequential beginning with 1
through N where N is the number of components in the simulation.
An unlimited number of components may be entered.
For the vast majority of simulations, components are either selected
from the SimSci pure component database, or are defined as
petroleum components. There are about 1,750 components in the
database with comprehensive pure component properties. Selection
of one of these components with the LIBID statement automatically
recalls all of the data required to run that simulation. See Chapter 4
and Chapter 5 for a complete listing of available pure components.

Pure components not available in the library may be entered with

the NONLIBRARY statement. It is the user’s responsibility to enter
all data required for each NONLIBRARY component. See Chapter
8 for information on required data for each thermodynamic
generator.

Petroleum components may be defined on the PETROLEUM

statement, or derived automatically from stream assay distillations.
See Chapter 6, “Petroleum Component Properties”, of this manual
and Chapter 32 of the PRO/II Keyword Manual for stream assay
input requirements.

Component Data Input Manual I-2-1

Input Description
Component Definition (conditional)
Any or all of these statements are allowed singly or together.
LIBID i, library name, library number, alias/ ...
{BANK=PROCESS, SIMSCI, DIPPR, bankid ...},
{FILL=SIMSCI}

Note: The BANK keyword, if present, must be given after all

components have been listed.
Note: The FILL keyword may be supplied on either the LIBID or
NONLIB statements. When used in either location, it will activate
the property prediction methods for all library and nonlibrary
components.
The LIBID statement selects pure component from the component
library.

LIBID Components are selected from the SIMSCI (LIBID) component

library.
i Simulation component number. If the simulation
has N components, i must take on the values of 1
through N. Each component number is used exactly
once. When petroleum assay streams are defined in
the Stream Data Category, component numbers are
generated automatically.
library SIMSCI library names associated with each
name component. See Chapter 3, Chapter 4, and Chapter
5 for SIMSCI library names. Note that each library
component has several acceptable library names.
For a complete listing of acceptable library names
see Chapter 4.
library Used primarily for internal data base indexing and
number usually not input by the user.
alias The alias is an alphanumeric string with a maximum
of 16 characters that is used in output reports, in
lieu of the library name.
BANK Selects order of component databanks when searching for
pure components. Allowable entries are given in Table 2-1.
FILL This keyword specifies that SIMSCI property prediction
methods be used for components missing library data, or for
components not provided by the user.

I-2-2 Component Definition

 Table 2-1: Available Pure Component Banks Given in Default Order
BANK= Description
PROCESS The PROCESS pure component library. Provided for
upward compatibility with PROCESS and versions of
PRO/II prior to 3.01.
SIMSCI The SIMSCI pure component library.
DIPPR The AIChE DIPPR databank, available as an optional
add-on.
bankid A user maintained databank. The user library is
created and maintained with the DATAPREP program.
See the DATAPREP User’s Guide for further
information.

Note: The PROCESS bank has only VL components and no VLS

components. Therefore, for components which may exist in the S
phase in a unit operation (e.g., melter/freezer), it may be
necessary for the user to select the SIMSCI bank as the first bank
to search for pure component data.

NONLIBRARY i,name/..., {FILL=SIMSCI}

Non-library components are fully defined in the keyword input file.

All necessary component properties must be supplied by the user.i

i Defined above under LIBID.

name An alphanumeric string with a
maximum of 16 characters that is used
in output reports.

Note: If the FILL keyword is supplied on the NONLIB statement,

each nonlibrary component must be accompanied by a
STRUCTURE statement identifying the structural groups in that
component. Only the structural groups in Table 9-1 may be used.
See Chapter 9 for more information.

PETROLEUM(densunit, tunit) i,name, MW, std liq density,

NBP/ ...

Component Data Input Manual I-2-3

 Components are defined in terms of petroleum fractions.
Component properties are calculated using the specified
characterization methods.

i Defined above under LIBID.

name The name used in the output report for
this component. A maximum of 16
alphanumeric characters may provided.
If the name is not given, the program
will assign a name based on the normal
boiling point.
Any two of the following three are required. The remaining value is
calculated according to the MW entry on the ASSAY statement.
MW Molecular weight.
std liquid The standard liquid density measured
density at 60 F in units defined by the densunit
qualifier on the PETRO statement. If no
qualifier is provided for PETRO, the
standard liquid density units are given
by the XDENSITY entry on the
DIMENSIONS statement. The defaults
are API for ENGLISH units and KG/M3
for both SI and METRIC units.
NBP The normal boiling point at one
atmosphere in problem temperature
units.

Allowable Phases (optional)

PHASE DEFAULT= VL or LS or S or VLS,
{VL= i, j,..., LS= i, j,...,
S= i, j,..., VLS= i, j,...}
The program can assign allowable phases for each component. This
assignment is meaningful only for simulations containing solids.

DEFAULT All non-library components not identified on the PHASE

statement will be considered in the phases denoted by this
entry. The default value is VL, meaning the components may
exist in the vapor and liquid phases, but not the solid phase.
Other options defined below include LS, VLS, and S. Library
components have predefined phase defaults which may be
overridden here.
VL A component or range of components listed in this entry
exhibit vapor-liquid phase equilibria. They may exist in the
vapor or liquid phases, or both.

I-2-4 Component Definition

 LS Defines a component or range of components that exhibit
liquid-solid phase equilibria. Components can exist in the
liquid or solid phase, or both. Examples of this class of
components are polymers and salts.
VLS Defines a component or range of components that exhibit
vapor-liquid-solid phase equilibria. Components can exist in
any combination of phases. Examples of this class of
components are CO2 and naphthalene.
S Defines a component or range of components that exist only
in the solid phase. Examples of this class of components are
zeolyte catalyst and coal.

It is recommended that the most general phase designator be used

consistent with available data. See Chapter 8, “Component
Properties”, for required pure component properties for VL
designated components. See Chapter 7, “Solid Component
Properties”, for required pure component properties for LS, VLS
and S components.

Examples
2.1: Select water, methane, ethane, and propane from the pure
component library.
LIBID1,H2O/ 2,C1/ 3,C2/ 4,C3
2.2: Search for pure component data preferentially in the USER
databank and if not found there, in the SIMSCI databank.
LIBID 1, C3/ 2, IC4/ 3, MEOH, BANK=USER, SIMSCI

2.3: Benzene is specified as a nonlibrary component and the pure

component properties are estimated using SIMSCI
estimation methods.
TITLE PROB=PROPSTRU
COMPONENT DATA
NONLIBID 1,BENZENE, FILL=SIMSCI
STRUCTURE 1,1200(6)
GROUP 1200,0.40,0.5313
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
...

Component Data Input Manual I-2-5

 2.4: Petroleum pseudocomponents NBP200 and NBP250 are
added to the simulation component list. They have the
following properties:

Comp.
Name MW API NBP (F)
Number
21 NBP200 — 48.2 200
22 NBP250 135 - 250

PETRO 21, NBP200, , 48.2, 200/ &

22, NBP250, 135, , 250

2.5: Components 3 through 5 exist only in the solid phase

throughout the simulation. Component 6 can exist in the
liquid and solid phases, and component 7 can exist in all
phases. All other components can exist only in vapor and
liquid phase.
PHASE DEFAULT=VL, S=3,5, LS=6, VLS=7

I-2-6 Component Definition

 Chapter 3
Common Components

Pure Component Library - Most Common Components

Library Library
Component Name Formula Name Component Name Formula Name
ACETIC ACID C2H4O2 ACETIC CYCLOPENTANE C5H10 CP
ACETONE C3H6O ACETONE N-DECANE C10H22 NC10
ACETYLENE C2H2 C2H2 DICHLORODIFLUOROMETHANE CCl2F2 R12
AIR MIXTURE AIR DIETHANOLAMINE C4H11NO2 DEA
2-AMINOETHOXYETHANOL C4H11NO2 DGA DIETHYL ETHER C4H10O DEE

AMMONIA NH3 NH3 DEITHYLENE GLYCOL C4H10O3 DEG

BENZENE C6H6 BENZENE DIGLYCOL AMINE C4H11NO2 DGA
BIPHENYL C12H10 BIPHENYL DIMETHYL ETHER C2H6O DME
1,2-BUTADIENE C4H6 12BD 2,2-DIMETHYLBUTANE C6H14 22MB
1,3-BUTADIENE C4H6 13BD 2,3-DIMETHYLBUTANE C6H14 23MB

N-BUTANE C4H10 NC4 N-DODECANE C12H26 NC12

BUTYL ACETATE C6H12O2 BACT N-EICOSANE C20H42 NC20
BUTYL ALCOHOL C4H10O BUTANOL ETHANE C2H6
sec-BUTANOL C4H10O SBUOH ETHYL ALCOHOL C2H5OH ETOH
1-BUTENE C4H8 1BUTENE ETHYLBENZENE C8H10 EBZN

2-BUTENE (CIS) C4H8 BTC2 ETHYLENE C2H4 ETLN

2-BUTENE (TRANS) C4H8 BTT2 ETHYLENE GLYCOL C2h602 EG
tert-BUTYL ETHYL ETHER C6H14O ETBE ETHYLENE OXIDE C2H4O EO
CARBON DIOXIDE CO2 CO2 N-HEPTANE C7H16 NC7
CARBON DISULFIDE CS2 CS2 N-HEXADECANE C16H34 NC16

CARBON MONOXIDE CO CO N-HEXANE C6H14 NC6

CARBONYL SULFIDE COS COS HYDROGEN H2 H2
CHLORINE CL2 CL2 HYDROGEN CHLORIDE HCL HCL
CUMENE C9H12 HYDROGEN FLUORIDE HF HF
CYCLOHEXANE C6H12 CH HYDROGEN SULFIDE H2S H2S

Component Data Input Manual I-3-1

 ISOBUTANE C4H10 IC4 PROPYLENE C3H6 PRLN
ISOBUTENE C4H8 IBTE STYRENE C8H8 STYRENE
ISOPENTANE C5H12 IC5 SULFUR DIOXIDE SO2 SO2
ISOPROPYL ALCOHOL C3H7OH IPA SULFURIC ACID H2SO4 SULFURIC
METHANE CH4 C1 TOLUENE C7H8 TOLUENE

METHYL ALCOHOL CH3OH MEOH TRIETHYLENE GLYCOL C6H1403 TEG

METHYL tert-BUTYL ETHER C5H12O MTBE VINYL CHLORIDE C2H3CL VCM
METHYL CYCLOHEXANE C7H14 MCH WATER H2O H2O
MEHTYL ISOBUTYL KETONE C6H12O MIBK XYLENE (META) C8H10 MXYLENE
2-METHYL-1,3-BUTADIENE C5H8 IPRN XYLENE (ORTHO) C8H10 OXYLENE

3-METHYL-1,2-BUTADIENE C5H8 M12B XYLENE (PARA) C8H10 PXYLENE

METHYL DIETHANOLAMINE C5H13NO2 MDEA
METHYL MERCAPTAN CH4S CH4S
METHYL tert-PENTYL ETHER C6H14O TAME
2-METHYLPENTANE C6H14 2MP

3-METHYLPENTANE C6H14 3MP

2-METHYL-2-PROPANOL C4H10O TBUTANOL
MONOETHANOLAMINE C2H7NO MEA
NAPHTHALENE C10H8 NPHT
NEOPENTANE C5H12 22PR

NITROBENZENE C6H5NO2 NITBNZ

NITROGEN N2 N2
N-NONANE C9H20 NC9
N-OCTANE C8H18 NC8
OXYGEN O2

N-PENTANE C5H12 NC5

PENTYL ALCOHOL C5H11O5 PENTANOL
PHENOL C6H5OH
PROPANE C3H8 C3
PROPYL ALCOHOL C3H7OH PROH

I-3-2 Common Components

 Chapter 4
Pure Component Library —
Sorted Alphabetically

Master List — Sorted Alphabetically

Component Name Formula Library Name
ABIETIC ACID C20H30O2 ABIETIC
ACENAPHTHALENE C12H8 ACENAPHT
ACENAPHTHENE C12H10 ACENAP
ACETAL C6H14O2 DEOE ACETAL 11DEXETN
ACETALDEHYDE C2H4O ACH ACTALD ACETALD

ACETALDOL C4H8O2 ACETALDL

ACETAMIDE C2H5NO ACTAMIDE
ACETAMINOPHEN C8H9NO2 TYLENOL
ACETANILIDE C8H9NO ACTANLD
ACETIC ACID C2H4O2 HAC ACETIC ACETACID HOAC

ACETIC ANHYDRIDE C4H6O3 AC2O ACETANHD

ACETOACETANILIDE C10H11NO2 ACEACEAN
2-ACETOACETOXY ETHYL METHACRYLATE C10H14O5 2ACACEEM
ACETOL C3H6O2 ACETOL
ACETONE C3H6O DMK ACETONE

ACETONE CYANOHYDRIN C4H7NO ACCN ACTONCN

ACETONITRILE C2H3N ACEN ACETNTRL CH3CN
ACETOPHENONE C8H8O ACPH ACTPHNON
ACETOVANILLONE C9H10O3 APOCYNIN
ACETYL CHLORIDE C2H3ClO ACCL C2H3CLO ACTLCHLR

ACETYLACETONE C5H8O2 ADMK ACTACTON

ACETYLENE C2H2 ACTL ACETYLN ETHYNE C2H2
ACETYLSALICYLIC ACID C9H8O4 ASPIRIN
ACRIDINE C13H9N ACRIDINE
ACROLEIN C3H4O ACRH ACROLN ACROLEIN

Component Data Input Manual I-4-1

 Component Name Formula Library Name
ACROLEIN CYANOHYDRIN C4H5NO CRCN ACRLCN ACROLNCN
ACRYLAMIDE C3H5NO ACRYAMDI 2PROAMD
ACRYLIC ACID C3H4O2 HACR ACRYLIC ACRLACID ACRA
ACRYLONITRILE C3H3N ACRN ACRYNTRL
ADAMANTANE C10H16 ADAMANTA

ADIPIC ACID C6H10O4 HADI ADIPIC

ADIPONITRILE C6H8N2 ADIPNTRL
AIR MIXTURE AIR
ALLYL ACETATE C5H8O2 AACETAT
ALLYL ALCOHOL C3H6O AA ALLYLALC

ALLYL METHACRYLATE C7H10O2 ALYMACRY

ALLYLAMINE C3H7N ALLAMINE
ALPHANOL MIXTURE ALPH ALPHANOL
ALUMINUM Al AL ALUMINM
ALUMINUM CHLORIDE AlCl3 ALCL3

ALUMINUM HYDROXIDE AlH3O3 ALHYDRO

ALUMINUM OXIDE Al2O3 ALOXIDE
ALUMINUM PHOSPHATE (ORTHO) AlO4P ALPO4
ALUMINUM SULFATE Al2O12S3 ALSULFAT
ALUMINUM TRIBROMIDE AlBr3 ALBR3

p-AMINOAZOBENZENE C12H11N3 PABZ

AMINOACETONITRILE C2H4N2 CYMEAM
1,4-AMINO-1-BUTANOL C4H12N2O AEEA AEEAM AEETHNLA
AMINOCAPRONITRILE C6H12N2 AMCPNTRL
p-AMINODIPHENYL C12H11N PAMDP

p-AMINODIPHENYLAMINE C12H12N2 PAMDPHEN

12-AMINODODECANOIC ACID C12H25NO2 ADAC 12AMDDAC 12AM12AC
2-AMINOETHOXYETHANOL C4H11NO2 DGA DIGLYCAM DDGA DGAH
1-AMINOHEPTANE C7H17N HPAMINE
6-AMINOHEXANOL C6H15NO 6AMHEXOL

1-AMINO-2-PROPANOL C3H9NO IPAA 1AM2PRP

3-AMINO-1-PROPANOL C3H9NO PRAA NPRAAM 3AM1PRP
AMMONIA H3N NH3 AMMONIA
AMMONIUM ACETATE C2H7NO2 AMACET
AMMONIUM BISULFATE H5NO4S NH5SO4

AMMONIUM BISULFITE H5NO3S NH5SO3

AMMONIUM CHLORIDE ClH4N NH4CL
AMMONIUM HYDROXIDE H5NO NH5O
AMMONIUM NITRATE H4N2O3 NH4N2O3
AMMONIUM OXALATE C2H8N2O4 AMOXALT

AMMONIUM PERCHLORATE ClH4NO4 NH4CLO4

AMMONIUM PHOSPHATE H6NO4P NH6PO4
AMMONIUM SULFATE H8N2O4S AMSULFAT
AMMONIUM SULFITE H8N2O3S AMSULFIT
p-tert-AMYLPHENOL C11H16O PTAMPHN

I-4-2 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
ANETHOLE C10H12O ANETHOLE
ANILINE C6H7N ANLN ANILIN ANILINE
o-ANISIDINE C7H9NO OMANILIN
ANISOLE C7H8O MPHE ANISOLE MPHETHER
ANTHRACENE C14H10 ANTH ANTHRCEN

ANTHRAQUINONE C14H8O2 ANTQUIN

ANTIMONY TRICHLORIDE Cl3Sb ANTRICL
ARGON Ar AR ARGON A
ARSENIC As ARSENIC
ARSENIC TRIOXIDE As2O3 ASTO

ARSINE AsH3 ARSINE

ASCORBIC ACID C6H8O6 ASCORBIC
AZELAIC ACID C9H16O4 AZELAIC ANCHOIC C7DIACID
AZOBENZENE C12H10N2 AZOBNZ
BARIUM CARBONATE CBaO3 BACO3

BEHENIC ACID C22H44O2 BEHENIC C22ACID

BENZALDEHYDE C7H6O BZAL BNZALD
BENZENE C6H6 BNZN BENZENE BENZOL C6H6
1,2-BENZENEDIOL C6H6O2 12BZDIOL
1,3-BENZENEDIOL C6H6O2 13BZDIOL

BENZENESULFONIC ACID C6H6O3S BZSULFON

1,2,3-BENZENETRIOL C6H6O3 123BZTOL HOPGAL
BENZIDINE C12H12N2 BENZIDIN
BENZOIC ACID C7H6O2 BNZACID BENZOIC HBNZ HOBZBA
BENZONITRILE C7H5N BNZNITRL

BENZOPHENONE C13H10O BNZPHENO

BENZOTHIOPHENE C8H6S BZTHIOPH
BENZOTRICHLORIDE C7H5Cl3 BZTRICL
BENZOTRIFLUORIDE C7H5F3 BZTRIF
BENZOYL CHLORIDE C7H5ClO BNZOYLCL

BENZOYL PEROXIDE C14H10O4 BZPOX

BENZYL ACETATE C9H10O2 BZLACTAT
BENZYL ALCOHOL C7H8O BNZA BNZLALC
BENZYL BENZOATE C14H12O2 BNZBZOAT
BENZYL CHLORIDE C7H7Cl BNZLCL

BENZYL DICHLORIDE C7H6Cl2 BZDCL

BENZYL ETHYL ETHER C9H12O BZLEETHR
BENZYL FORMATE C8H8O2 BNZYFORM
BENZYL MERCAPTAN C7H8S BENZYLTH
BENZYLAMINE C7H9N BZAM BZAMIN BNZLAMIN

BERYLLIUM Be BERYL
BICYCLOHEXYL C12H22 BICHXL BICYHXL
BIPHENYL C12H10 BIPH BIPHENYL
BISMUTH Bi BISMUTH
BIS(CHLOROMETHYL)ETHER C2H4Cl2O BISCLETR

Component Data Input Manual I-4-3

 Component Name Formula Library Name
BIS(CYANOETHYL)ETHER C6H8N2O BCYEET
BISPHENOL A C15H16O2 BSPHNOLA
BORAX B4H20Na2O17 BORAX
BORIC ACID BH3O3 BORICACD
BORON TRICHLORIDE BCl3 BCL3 BORNTRCL

BORON TRIFLUORIDE BF3 BF3

BROMINE Br2 BR2 BROMINE
BROMOBENZENE C6H5Br BRBZ C6H5BR BRBENZEN
1-BROMOBUTANE C4H9Br 1BRBUTAN
2-BROMOBUTANE C4H9Br 2BRBUTAN

BROMOCHLORODIFLUOROMETHANE CBrClF2 R12B1 BCF2M HAL1211 BRCLF2C1

BROMOCHLOROMETHANE CH2BrCl BRCLM
BROMOETHANE C2H5Br ETBR C2H5BR EBROMID
1-BROMOHEPTANE C7H15Br 1BRHPT
1-BROMOHEXANE C6H13Br 1BRHXAN

1-BROMONAPHTHALENE C10H7Br 1BRNAPH

1-BROMOPROPANE C3H7Br 1BRPRPAN
2-BROMOPROPANE C3H7Br 2BRPRPAN
1,2-BROMOTOLUENE C7H7Br OBRTOL
1,3-BROMOTOLUENE C7H7Br MBRTOL

p-BROMOTOLUENE C7H7Br PBRTOL

BROMOTRICHLOROMETHANE CBrCl3 BRTRICLM
BROMOTRIFLUOROETHYLENE C2BrF3 BRTFETE CBRF3
BROMOTRIFLUOROMETHANE CBrF3 TFBR R13B1 H1301 CF3BR
1,2-BUTADIENE C4H6 12BD 12BUTD

1,3-BUTADIENE C4H6 13BD 13BUTD BIVINYL

n-BUTANE C4H10 BUTANE BUTN NC4 NBUTANE
1,2-BUTANEDIOL C4H10O2 12BTD
1,3-BUTANEDIOL C4H10O2 13BTD
1,4-BUTANEDIOL C4H10O2 14BTD

2,3-BUTANEDIOL C4H10O2 23BTD

n-BUTANOL C4H10O NBA BUTANOL BUTLALC BUOH
sec-BUTANOL C4H10O SBA SBUTANOL SBUTALC SBUOH
tert-BUTANOL C4H10O TBA TBUTANOL TBUTALC TBUOH
1-BUTENE C4H8 BUT1 1BUTENE

cis-2-BUTENE C4H8 BTC2 C2BUTENE

trans-2-BUTENE C4H8 BTT2 T2BUTENE
cis-2-BUTENE-1,4-DIOL C4H8O2 C2BTDIOL CC4DI
trans-2-BUTENE-1,4-DIOL C4H8O2 T2BTDIOL TC4DI
2-BUTOXYETHANOL C6H14O2 2BEA 2BUTXEA BXEA

n-BUTYL ACETATE C6H12O2 BACT BACTAT

sec-BUTYL ACETATE C6H12O2 SBACTAT
tert-BUTYL ACETATE C6H12O2 TBACTATE
n-BUTYL ACRYLATE C7H12O2 BACR BUOAC BACRLAT
n-BUTYL BENZOATE C11H14O2 BOBZ BUOBZAT BBENZOAT

I-4-4 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
n-BUTYL n-BUTYRATE C8H16O2 BUBUTRAT
n-BUTYL CHLORIDE C4H9Cl 1CLB 1CLBUTAN
sec-BUTYL CHLORIDE C4H9Cl 2CLB 2CLBUTAN
tert-BUTYL CHLORIDE C4H9Cl TBCL TERBUCL
n-BUTYL ETHYL ETHER C6H14O EBE EBETHER

p-tert-BUTYL ETHYLBENZENE C12H18 PTBUTEBZ

n-BUTYL FORMATE C5H10O2 BFORMATE
t-BUTYL HYDROPEROXIDE C4H10O2 TBUTHYPR
n-BUTYL ISOCYANATE C5H9NO BUISOCY
n-BUTYL MERCAPTAN C4H10S BU1THIOL

sec-BUTYL MERCAPTAN C4H10S 2MPR1THL

tert-BUTYL MERCAPTAN C4H10S 2MPR2THL
n-BUTYL METHACRYLATE C8H14O2 BMACRLAT
n-BUTYL NONANOATE C13H26O2 NBNONATE
n-BUTYL PROPIONATE C7H14O2 BUPRNAT

n-BUTYL STEARATE C22H44O2 BUSTRAT

n-BUTYL VALERATE C9H18O2 BUVALRAT
BUTYL VINYL ETHER C6H12O BVETHER
n-BUTYLAMINE C4H11N BAMN BUAMIN
sec-BUTYLAMINE C4H11N SBTAMINE

tert-BUTYLAMINE C4H11N TBTAMINE

n-BUTYLBENZENE C10H14 BBNZ BBENZENE
sec-BUTYLBENZENE C10H14 SBBZ SBBENZEN
tert-BUTYLBENZENE C10H14 TBBZ TBBENZEN
p-tert-BUTYLCATECHOL C10H14O2 PTBUCAT

n-BUTYLCYCLOHEXANE C10H20 BCH BCYHXAN

sec-BUTYLCYCLOHEXANE C10H20 SBCH SBCYHXAN
tert-BUTYLCYCLOHEXANE C10H20 TBCH TBCYHXAN
BUTYLCYCLOPENTANE C9H18 BCYP BCYPNTAN
tert-BUTYLFORMAMIDE C5H11NO TBUTFORM

sec-BUTYLFORMATE C5H10O2 SBFORMAT

tert-BUTYLFORMATE C5H10O2 TBFORMAT
1-n-BUTYLNAPHTHALENE C14H16 1BNP 1BNAPHTH
2-BUTYLNAPHTHALENE C14H16 2BNP 2BNAPHTH
p-tert-BUTYLPHENOL C10H14O PTBUPH

p-tert-BUTYLSTYRENE C12H16 4TBUTSTY

2-BUTYNE-1,4-DIOL C4H6O2 2BTYDIO
n-BUTYRALDEHYDE C4H8O BALD BUTRALD BUH
n-BUTYRIC ACID C4H8O2 HBTR BUTYRIC BUTRACID HOBU
BUTYRIC ANHYDRIDE C8H14O3 BANHYD

gamma-BUTYROLACTONE C4H6O2 GBLAC GBUTRLAC

n-BUTYRONITRILE C4H7N BUTR BNITRILE
CAFFEINE C8H10N4O2 CAFFEINE
CALCIUM Ca CALCIUM
CALCIUM CARBONATE CCaO3 CACO3

Component Data Input Manual I-4-5

 Component Name Formula Library Name
CALCIUM CHLORIDE CaCl2 CACL2
CALCIUM FLUORIDE CaF2 CAF2
CALCIUM HYDROXIDE CaH2O2 CAHYDROX
CALCIUM HYPOCHLORITE CaCl2O2 CAHYPCLD
CALCIUM OXIDE CaO CAO

CALCIUM SULFATE CaO4S CASO4

CAMPHENE C10H16 CAMPHENE
CAMPHOR C10H16O CAMPHOR
epsilon-CAPROLACTAM C6H11NO CPLC CAPLAC CAPLACTM
CAPROLACTONE C6H10O2 CPLT CAPLTN CAPLCTON

CAPRYLONITRILE C10H19N CPNR CAPNTR CAPNITRL

CARBON C CARBON
CARBON DIOXIDE CO2 CO2 CRBDIOXD C02
CARBON DISULFIDE CS2 CS2 CRBDSULF
CARBON MONOXIDE CO CO CRBMOXD C0

CARBON TETRACHLORIDE CCl4 CCL4 R10 F10 CARBNTET

CARBON TETRAFLUORIDE CF4 R14 F14 CF4 CARTETF

CARBONYL FLUORIDE CF2O CF2O CRBNYLFL

CARBONYL SULFIDE COS COS CRBLSULF
4-CARBOXYBENZALDEHYDE C8H6O3 TEREPAHO

CESIUM Cs CESIUM CAESIUM

CETYL METHACRYLATE C20H38O2 CETMACRY
CHLORINE Cl2 CL2 CHLORINE
CHLORINE DIOXIDE ClO2 CLO2
CHLOROACETALDEHYDE C2H3ClO CLACETAL

CHLOROACETIC ACID C2H3ClO2 CLACETIC

CHLOROACETYL CHLORIDE C2H2Cl2O CLACCL
m-CHLOROANILINE C6H6ClN 3CLANLN
o-CHLOROANILINE C6H6ClN 2CLANLN
p-CHLOROANILINE C6H6ClN 4CLANLN

o-CHLOROBENZOIC ACID C7H5ClO2 OCLBZOIC

p-CHLOROBENZOTRIFLUORIDE C7H4ClF3 PCLBTRF
m-CHLOROBENZOYL CHLORIDE C7H4Cl2O MCLBZLCL
1-CHLORO-1,3-BUTADIENE C4H5Cl CLBD 1CLBD 1CL13BD
2-cis-1-CHLOROBUTENE C4H7Cl 1BEC 1CLB2CIS

3-CHLOROBUTENE-1 C4H7Cl 3BE1 3CLBUTE1

1-CHLORO-1,1-DIFLUOROETHANE C2H3ClF2 CFFE R142B C2H3CLF2 CLDFET
2-CHLORO-1,1-DIFLUOROETHYLENE C2HClF2 2CL11DFE C2HCLF2
CHLORODIFLUOROMETHANE CHClF2 R22 F22 CLDFMTHN I22
1-CHLORO-2,4-DINITROBENZENE C6H3ClN2O4 1CL24DNB

I-4-6 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
2-CHLOROETHANOL C2H5ClO CLEA CLETOH
bis-2-CHLOROETHYL-2-CHLOROETHYL C6H12Cl3O3P B2C2CPHN
PHOSPHONATE CHCl3 CLFR CHCL3 CHLOROFM
CHLOROFORM C6H13Cl 1CLHXANE
1-CHLOROHEXANE C5H11Cl 2C2M 2CL2MB
2-CHLORO-2-METHYLBUTANE

2-CHLORO-3-METHYLBUTENE-2 C5H9Cl 2C3M 2CL3MBT2

3-CHLORO-2-METHYLBUTENE-1 C5H9Cl 3C2M 3CL2MBT1
CHLOROMETHYL METHYL ETHER C2H5ClO CMME
1-CHLORONAPHTHALENE C10H7Cl 1CLNAPH
m-CHLORONITROBENZENE C6H4ClNO2 1CL3NBZ MCLNBZ

o-CHLORONITROBENZENE C6H4ClNO2 2CL1NBZ OCLNBZ

p-CHLORONITROBENZENE C6H4ClNO2 4CL1NBZ PCLNBZ
4-CHLORO-3-NITROBENZOTRIFLUORIDE C7H3ClF3NO2 4CL3NBTF
CHLOROPENTAFLUOROETHANE C2ClF5 R115 F115 CLF5 CLONFETH
1-CHLOROPENTANE C5H11Cl 1CLPNTAN

m-CHLOROPHENOL C6H5ClO 3CLPHNOL

o-CHLOROPHENOL C6H5ClO 2CLPHNOL
p-CHLOROPHENOL C6H5ClO 4CLPHNOL
CHLOROPRENE C4H5Cl 2BD 2CLBD 2CL13BD
2-CHLOROPROPENE C3H5Cl 2CPE 2CLPRPEN

3-CHLOROPROPENE C3H5Cl ACL ALLYLCL

2-CHLOROPYRIDINE C5H4ClN 2CLPYRD
CHLOROSULFONIC ACID ClHO3S HCLSO3
2-CHLORO-1,1,1,2-TETRAFLUOROETHANE C2HClF4 HFC124
3-CHLOROTOLUENE C7H7Cl MCLTOL

o-CHLOROTOLUENE C7H7Cl OCLTOL

p-CHLOROTOLUENE C7H7Cl PCLTOL
1-CHLORO-2,2,2-TRIFLUOROETHANE C2H2ClF3 CLTRFETH
CHLOROTRIFLUOROETHYLENE C2ClF3 CLTFETE C2CLF3
CHLOROTRIFLUOROMETHANE CClF3 R13 F13 CLTFMTHN CCLF3 I13

CHOLESTEROL C27H46O CHOLESRL

CHROMIUM TRIOXIDE CrO3 CRO3
CHRYSENE C18H12 CHRYSENE
CINNAMIC ACID C9H8O2 CINNAMIC
CITRACONIC ACID C5H6O4 CITRONIC

CITRIC ACID C6H8O7 CITRIC

m-CRESOL C7H8O MCAC MCRESOL MCRESAC
o-CRESOL C7H8O OCAC OCRESOL OCRESAC
p-CRESOL C7H8O PCAC PCRESOL PCRESAC
trans-CROTONALDEHYDE C4H6O CRTA CRTALD CROTALD

Component Data Input Manual I-4-7

 Component Name Formula Library Name
cis-CROTONIC ACID C4H6O2 HOCC CCROTIC
trans-CROTONIC ACID C4H6O2 HOTC TCROTIC 2BUTEIC
cis-CROTONITRILE C4H5N CCTRN
trans-CROTONITRILE C4H5N CRTN TCRONTRL
CUMENE C9H12 CUMN CUMENE IPRBNZN

CUMENE HYDROPEROXIDE C9H12O2 CHPO CUHYPROX

p-CUMYLPHENOL C15H16O PCPH PCPHENOL PCUPHNOL
CUPRIC CHLORIDE Cl2Cu CUCL2
CUPRIC SULFATE CuO4S CUSO4
CUPROUS CHLORIDE ClCu CUCL

1-CYANOBUTADIENE C5H5N CNBD 1CNBUTD

CYANOGEN C2N2 CNCN CYANOGEN
CYANOGEN CHLORIDE CClN CNCL CYANOCL
11-CYANOUNDECANOIC ACID C12H21NO2 CUDA 11CNUDAC 11CN11AC
CYANURIC CHLORIDE C3Cl3N3 CYANURCL

CYCLOBUTANE C4H8 CYBU CYCBUTAN

CYCLODECANE C10H20 CYCDECAN
CYCLOHEPTANE C7H14 CHP CYHEPTAN
CYCLOHEPTANOL C7H14O CYHPTNOL
CYCLOHEPTANONE C7H12O CYHPTNON

CYCLOHEPTENE C7H12 CYHEPTEN

1,3-CYCLOHEXADIENE C6H8 13CD 13CHXD
1,4-CYCLOHEXADIENE C6H8 14CD
CYCLOHEXANE C6H12 CH CYHEXANE CYHX CYC6
1,4-CYCLOHEXANEDICARBOXYLIC ACID C8H12O4 14CHDCAR

CYCLOHEXANOL C6H12O CHXA CHXANOL CHXLALC CHOL

CYCLOHEXANONE C6H10O CHON CHXANONE
CYCLOHEXANONE OXIME C6H11NO CYHXNOXM
CYCLOHEXENE C6H10 CHEN CHXEN CYCLHXEN
CYCLOHEXYL ACETATE C8H14O2 CHACTATE

2-CYCLOHEXYL CYCLOHEXANONE C12H20O 2CYHCYHO

CYCLOHEXYL FORMATE C7H12O2 CYC6FORM
CYCLOHEXYL ISOCYANATE C7H11NO CYC6ICN
CYCLOHEXYL MERCAPTAN C6H12S CYC6THIO
CYCLOHEXYL PEROXIDE C6H12O2 CYHPEROX

CYCLOHEXYLAMINE C6H13N CHXAMINE

CYCLOHEXYLBENZENE C12H16 CHXBNZ
CYCLONONANE C9H18 CNON CYNONANE
1,5-CYCLOOCTADIENE C8H12 15COD
CYCLOOCTANE C8H16 COCT CYOCTANE

CYCLOOCTANOL C8H16O CYOCTNOL

CYCLOOCTANONE C8H14O CYOCTNON
CYCLOOCTENE C8H14 CYLOCTEN
CYCLOPENTADIENE C5H6 CD13 13CPD
CYCLOPENTANE C5H10 CP CYPNTANE

I-4-8 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
CYCLOPENTANOL C5H10O CYPNTNOL
CYCLOPENTANONE C5H8O CPTN CYPNTNON
CYCLOPENTENE C5H8 CPE CYCPNTE
CYCLOPENTYLAMINE C5H11N CYPNAMIN
CYCLOPROPANE C3H6 CYPR CYPROPAN CYC3

m-CYMENE C10H14 MCYM MCYMENE

o-CYMENE C10H14 OCYM OCYMENE
p-CYMENE C10H14 PCYM PCYMENE
DECAFLUOROBUTANE C4F10 PFC4 PFBUTAN DFBUTAN
cis-DECAHYDRONAPHTHALENE C10H18 CISD CDECALIN

trans-DECAHYDRONAPHTHALENE C10H18 TRND TDECALIN

DECAMETHYL CYCLOPENTASILOXANE C10H30O5Si5 DMCPSLN
DECAMETHYL TETRASILOXANE C10H30O3Si4 DMTSN
1-DECANAL C10H20O DECANAL
n-DECANE C10H22 DECA DECANE NC10

n-DECANOIC ACID C10H20O2 DECANOIC C10ACID

1-DECANOL C10H22O DALC DECANOL DECLALC
1-DECENE C10H20 DEC1 1DECENE
DECYL ACETATE C12H24O2 DECACTAT
n-DECYL MERCAPTAN C10H22S C10SH

n-DECYLAMINE C10H23N DECAM C10AMINE

n-DECYLBENZENE C16H26 C10BNZN
n-DECYLCYCLOHEXANE C16H32 C10CYH
DECYLCYCLOPENTANE C15H30 DCCP DCCYPNTN
1-n-DECYLNAPHTHALENE C20H28 C10NAPH

DEHYDROABIETYLAMINE C20H31N DHABIEAM

DEUTERIUM D2 D2 DEUTRIUM
DEUTERIUM OXIDE D2O D2O DTRIUMOX
DEUTEROMETHANE CD4 CD4 DMETHANE
DEXTROSE C6H12O6 DEXTROSE

DIACETONE ALCOHOL C6H12O2 DAA DACTNALC

DI(2-ETHYLHEXYL)ADIPATE C22H42O4 OCTADIPT
DIALLYL MALEATE C10H12O4 DIALMAL
DIALLYLAMINE C6H11N DIALAM
DIAMANTANE C14H20 DIAMTANE

DIAMMONIUM PHOSPHATE H9N2O4P DAMPHOS

DIAMYLAMINE C10H23N DAAM
DIBENZOFURAN C12H8O DBZFURAN
DIBENZOPYRROLE C12H9N CARBAZOL DBNZPYR
DIBENZOTHIOPHENE C12H8S DIBZTHIO

DIBENZYL ETHER C14H14O DBZLETHR

DIBENZYLAMINE C14H15N DBZAMIN
DIBORANE B2H6 B2H6 DIBORAN
1,2-DIBROMOBENZENE C6H4Br2 12DBRBNZ ODBRBNZ
1,4-DIBROMOBENZENE C6H4Br2 14DBRBNZ PDBRBNZ

Component Data Input Manual I-4-9

 Component Name Formula Library Name
1,2-DIBROMOCHLOROTRIFLUOROETHANE C2Br2ClF3 DBCLTRFE
DIBROMODIFLUOROMETHANE CBr2F2 12B2 CBR2F2 DBDFM
1,1-DIBROMOETHANE C2H4Br2 11DBRME
1,2-DIBROMOETHANE C2H4Br2 EDBR 12DBRE C2H4BR2
DIBROMOMETHANE CH2Br2 DBRM DBRMETHN

1,2-DIBROMOTETRAFLUOROETHANE C2Br2F4 R114B2 F114B2 12DBRTFE

DI-n-BUTYL ETHER C8H18O DBE DBETHR BETHER
DI-sec-BUTYL ETHER C8H18O DIBE DIBETHR DSBE
DI-tert-BUTYL ETHER C8H18O DTBE DTBETHR
DI-n-BUTYL KETONE C9H18O DBK

DIBUTYL MALEATE C12H20O4 DBUTMAL

DI-t-BUTYL PEROXIDE C8H18O2 DTBPEROX
DIBUTYL PHTHALATE C16H22O4 DBPT DBPHTHAT
DIBUTYL SEBACATE C18H34O4 DC4SEBCA
DI-n-BUTYL SULFATE C8H18O4S DBSULFAT

DI-n-BUTYL SULFONE C8H18O2S DBSULFON

DI-n-BUTYLAMINE C8H19N DBAM DBAMIN
2,6-DI-tert-BUTYL-p-CRESOL C15H24O BHT STAVOX
DICHLOROACETALDEHYDE C2H2Cl2O DCLACEAL
DICHLOROACETIC ACID C2H2Cl2O2 DCLACETA

DICHLOROACETYL CHLORIDE C2HCl3O DCLACTCL

3,4-DICHLOROANILINE C6H5Cl2N 34DCLANL
m-DICHLOROBENZENE C6H4Cl2 MCBZ CL2C6H4 MDCLBNZN
o-DICHLOROBENZENE C6H4Cl2 OCBZ C6H4CL2 ODCLBNZN DOWTHRME
p-DICHLOROBENZENE C6H4Cl2 PCBZ H4C6CL2 PDCLBNZN

2,4-DICHLOROBENZOTRIFLUORIDE C7H3Cl2F3 24CLBTRF

2,3-DICHLORO-1,3-BUTADIENE C4H4Cl2 23CD 23DCL13B
1,2-DICHLOROBUTANE C4H8Cl2 12CB 12DCLBN
1,4-DICHLOROBUTANE C4H8Cl2 14CB 14DCLBN
2,3-DICHLOROBUTANE C4H8Cl2 23CB 23DCLBN

1,3-DICHLORO-trans-2-BUTENE C4H6Cl2 13CT 13DCLBET

1,4-DICHLORO-cis-2-BUTENE C4H6Cl2 14CC
1,4-DICHLORO-trans-2-BUTENE C4H6Cl2 14CT 14DCLBET
3,4-DICHLORO-1-BUTENE C4H6Cl2 34CE 34DCLBE1
DICHLORODIFLUOROMETHANE CCl2F2 R12 F12 DCLDFMTH CCL2F2

DICHLORODIISOPROPYL ETHER C6H12Cl2O DCIE DCLIPE DCLDIPE

1,1-DICHLOROETHANE C2H4Cl2 11C2 11DCLETH
1,2-DICHLOROETHANE C2H4Cl2 12CE EDC 12DCLETH
1,1-DICHLOROETHYLENE C2H2Cl2 11CE 11DCLETE
cis-1,2-DICHLOROETHYLENE C2H2Cl2 CE12 12DCLETC

I-4-10 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
trans-1,2-DICHLOROETHYLENE C2H2Cl2 12TE 12DCLETT
1,1-DICHLORO-1-FLUOROETHANE C2H3Cl2F R141B
DICHLOROFLUOROMETHANE CHCl2F R21 CL2F DCLFMTHM CHCL2F
1,2-DICHLOROHEXAFLUOROCYCLOBUTANE C4Cl2F6 12DCHFCB
1,3-DICHLOROHEXAFLUOROPROPANE C3Cl2F6 R216CA

DICHLOROMETHANE CH2Cl2 CL2M DCLMETHN

2,3-DICHLORO-2-METHYLBUTANE C5H10Cl2 232B 23DCL2MB
1,2-DICHLORO-4-NITROBENZENE C6H3Cl2NO2 12DC4NB
1,5-DICHLOROPENTANE C5H10Cl2 15DCLPN
2,3-DICHLOROPENTANE C5H10Cl2 23PN 23CLPN 23DCLPNT

3,4-DICHLOROPHENYL ISOCYANATE C7H3Cl2NO 34CLPISO

1,1-DICHLOROPROPANE C3H6Cl2 11PR
1,2-DICHLOROPROPANE C3H6Cl2 12PR 12CLPR 12DCLPRP
1,3-DICHLOROPROPANE C3H6Cl2 13PR
1,3-DICHLOROPROPENE C3H4Cl2 13PE 13CLPE 13DCLPRE

2,3-DICHLOROPROPENE C3H4Cl2 23PE

2,3-DICHLOROPROPYL ALCOHOL C3H6Cl2O CLPA 23CLPA 23CLPALC
DI-3-CHLOROPROPYL ETHER C6H12Cl2O DCPE D3CLPRE
DICHLOROSILANE Cl2H2Si DCLSILA
1,1-DICHLOROTETRAFLUOROETHANE C2Cl2F4 11TF CL2C2F4 11CLTFET

1,2-DICHLOROTETRAFLUOROETHANE C2Cl2F4 R114 12CLETFET C2CL2F4 I114

2,4-DICHLOROTOLUENE C7H6Cl2 24CLTOL
1,1-DICHLORO-2,2,2-TRIFLUOROETHANE C2HCl2F3 11DCLTFE
1,2-DICHLORO-1,1,2-TRIFLUOROETHANE C2HCl2F3 HFC123A
DICUMYL PEROXIDE C18H22O2 DCPEROX

DICYANDIAMIDE C2H4N4 DCYANAM

1,4-DICYANO-2-BUTENE C6H6N2 14DCY2B
cis-DICYANO-1-BUTENE C6H6N2 CDCY2BT
trans-DICYANO-1-BUTENE C6H6N2 TDCY1BT
DICYCLOHEXYLAMINE C12H23N DCHAM

DICYCLOPENTADIENE C10H12 DCPD DICYCPD

DIDECYL PHTHALATE C28H46O4 DDPT DDPHTHAT
DIETHANOLAMINE C4H11NO2 DEA DDEA DETHNLAM DEAH
DIETHOXYMETHANE C5H12O2 DEXM DEXMETHN
DIETHYL CARBONATE C5H10O3 DECARB

DIETHYL DISULFIDE C4H10S2 DEDS DEDSULFD

DIETHYL ETHER C4H10O DEE EETHER ET2O
DIETHYL KETONE C5H10O DEK DEKETONE
DIETHYL MALEATE C8H12O4 DEMALEAT
DIETHYL MALONATE C7H12O4 DETMAL

DIETHYL OXALATE C6H10O4 DEOXLAT

DIETHYL PHTHALATE C12H14O4 DEPT DEPHTHAT
DIETHYL SUCCINATE C8H14O4 DESNAT DESUCNAT
DIETHYL SULFATE C4H10O4S DETDSUFT
DIETHYL SULFIDE C4H10S DES C4H10S DESULFID

Component Data Input Manual I-4-11

 Component Name Formula Library Name
DIETHYL SULFITE C4H10O3S DESULFIT
DIETHYLAMINE C4H11N DEAM DEAMIN DEAMN
2,6-DIETHYLANILINE C10H15N 26DEAN
m-DIETHYLBENZENE C10H14 13DEBZ
o-DIETHYLBENZENE C10H14 ODEBZ 12DEBZ

p-DIETHYLBENZENE C10H14 14EZ 14EBENZN

2,6-DIETHYLNAPHTHALENE C14H16 26DENP
DIETHYLENE GLYCOL C4H10O3 DEG DEGLYCOL
DIETHYLENE GLYCOL DI-n-BUTYL ETHER C12H26O3 DEGDBE
DIETHYLENE GLYCOL DIETHYL ETHER C8H18O3 DEGDEE

DIETHYLENE GLYCOL DIMETHYL ETHER C6H14O3 DEGDME

DIETHYLENE GLYCOL ETHYL ETHER ACETATE C8H16O4 22EOXYAC
DIETHYLENE GLYCOL MONOBUTYL ETHER ACETATE C10H20O4 DEGMBEAC
DIETHYLENE GLYCOL MONOBUTYL ETHER C8H18O3 DEGMBE
DIETHYLENE GLYCOL MONOPROPYL ETHER C7H16O3 DEGMPE

DIETHYLENE TRIAMINE C4H13N3 DETM DETRAM DETLNTRA

3,3-DIETHYLPENTANE C9H20 33EP 33DEPN
1,2-DIFLUOROBENZENE C6H4F2 12DFBZ
1,3-DIFLUOROBENZENE C6H4F2 13DFBNZ
1,4-DIFLUOROBENZENE C6H4F2 14DFBNZ

1,1-DIFLUOROETHANE C2H4F2 11F2 G152A R152A 11DFETHN

1,2-DIFLUOROETHANE C2H4F2 12DFETHN
1,1-DIFLUOROETHYLENE C2H2F2 G150 CH2F2 11DFLETE F150
DIFLUOROMETHANE CH2F2 DIFM
DIGLYCOLIC ACID C4H6O5 DIGLYCOL

DIHEPTYL PHTHALATE C22H34O4 DHP

DIHEXYL ADIPATE C18H34O4 DHEXADP
DI-n-HEXYL ETHER C12H26O DHXE HXETHER HXE
2,5-DIHYDROFURAN C4H6O 25DHYFUR
DIIODOMETHANE CH2I2 DIIM DIIMETHN CH2I2

DIISOBUTYL KETONE C9H18O DIBK DIBKETON

DIISOBUTYL PHTHALATE C16H22O4 DIBPHTAT
DIISOBUTYLAMINE C8H19N DIBAMINE
DIISODECYL PHTHALATE C20H46O4 DISC10PT
DIISOOCTYL PHTHALATE C24H38O4 DIOP DIOPHTAT

DI-ISOPENTYL ETHER C10H22O DIPNETHR DIPNE

DIISOPENTYL SULFIDE C10H22S DIPNSULF
DIISOPROPANOLAMINE C6H15NO2 DIPA DIIPRPAM DDIPA DIPAH
m-DIISOPROPYL BENZENE HYDROPEROXIDE C12H18O2 MDIBZPOX
DIISOPROPYL ETHER C6H14O DIPE IPRETHER IPE

DIISOPROPYL KETONE C7H14O DIPK

DIISOPROPYLAMINE C6H15N DIPAMINE
m-DIISOPROPYLBENZENE C12H18 MDIPBN
p-DIISOPROPYLBENZENE C12H18 PDIPBN
P-DIISOPROPYLBENZENE HYDROPEROXIDE C12H18O2 PDIBZPOX

I-4-12 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
DIKETENE C4H4O2 DIKT DIKETENE
DIMERCAPTOETHYL ETHER C4H10OS2 DMERETR
1,2-DIMETHOXYETHANE C4H10O2 DMEN EGDME 12DMXETH
DIMETHYL CARBONATE C3H6O3 DMCARB
DIMETHYL DISULFIDE C2H6S2 DMDS DMDIS DMDSULF

DIMETHYL ETHER C2H6O DME DMETHER ME

DIMETHYL ISOPHTHALATE C10H10O4 DMIPHTH
DIMETHYL MALEATE C6H8O4 DMMALATE
DIMETHYL OXALATE C4H6O4 DMOT DMOXLAT
DIMETHYL PHENYL CARBINOL C9H12O 2P2P 2P2PRA 2PH2PALC

DIMETHYL PHTHALATE C10H10O4 DMPT DMPTAT DMPHTHAT

2,3-DIMETHYL PYRIDINE C7H9N 23PI 23DMPYRD
2,4-DIMETHYL PYRIDINE C7H9N 24PI 24DMPYRD
2,5-DIMETHYL PYRIDINE C7H9N 25PI 25DMPYRD
3,4-DIMETHYL PYRIDINE C7H9N 34PI 34DMPYRD

3,5-DIMETHYL PYRIDINE C7H9N 35PI 35DMPYRD

DIMETHYL SILANE C2H8Si DMESI
DIMETHYL SULFATE C2H6O4S DMESULF
DIMETHYL SULFIDE C2H6S DMS C2H6S DMSULFID
DIMETHYL SULFOXIDE C2H6OS DMSO

DIMETHYL TEREPHTHALATE C10H10O4 DMTPH

DIMETHYLACETYLENE C4H6 BTY2 DMACETLN 2BUTYNE
DIMETHYLDIMETHOXYSILANE C4H12O2Si DMMOS
DIMETHYLALUMINUM CHLORIDE C2H6AlCl DMEALCL
DIMETHYLAMINE C2H7N DMAM DMAMIN DMAMINE

p-DIMETHYLAMINOBENZALDEHYDE C9H11NO PDMABZAL

2,6-DIMETHYLANILINE C8H11N 26DMANLN
2,3-DIMETHYL-1,3-BUTADIENE C6H10 23DM13BD

2,2-DIMETHYLBUTANE C6H14 22MB 22DMB

2,3-DIMETHYLBUTANE C6H14 23MB 23DMB

2,3-DIMETHYL-1-BUTENE C6H12 23B1 23M1BUTE

2,3-DIMETHYL-2-BUTENE C6H12 23B2 23M2BUTE
3,3-DIMETHYL-1-BUTENE C6H12 33B1 33M1BUTE
DIMETHYLCHLOROSILANE C2H7ClSi DMCLSI
1,1-DIMETHYLCYCLOHEXANE C8H16 11CH 11MCH

cis-1,2-DIMETHYLCYCLOHEXANE C8H16 1C2H 1C2MCH

cis-1,3-DIMETHYLCYCLOHEXANE C8H16 1C3H 1C3MCH
cis-1,4-DIMETHYLCYCLOHEXANE C8H16 1C4H 1C4MCH
trans-1,2-DIMETHYLCYCLOHEXANE C8H16 1T2H 1T2MCH
trans-1,3-DIMETHYLCYCLOHEXANE C8H16 1T3H 1T3MCH

Component Data Input Manual I-4-13

 Component Name Formula Library Name
trans-1,4-DIMETHYLCYCLOHEXANE C8H16 1T4H 1T4MCH
1,1-DIMETHYLCYCLOPENTANE C7H14 11CP 11MCYPNT
cis 1,3-DIMETHYLCYCLOPENTANE C7H14 1C3M 1C3MCP
cis-1,2-DIMETHYLCYCLOPENTANE C7H14 1C2C 1C2MCP
trans 1,3-DIMETHYLCYCLOPENTANE C7H14 1T3M 1T3MCP

trans-1,2-DIMETHYLCYCLOPENTANE C7H14 1T2C 1T2MCP

DIMETHYLDICHLOROSILANE C2H6Cl2Si DMDCLSI
2,3-DIMETHYL-2,3-DIPHENYLBUTANE C18H22 DM23DPB
DIMETHYLETHANOLAMINE C4H11NO DMEETAM
2,2-DIMETHYL-3-ETHYLPENTANE C9H20 DM3E 22DM3EPN

2,4-DIMETHYL-3-ETHYLPENTANE C9H20 DMEP 24M3EP

2,2-DIMETHYLHEPTANE C9H20 22HP 22DMHP
2,6-DIMETHYLHEPTANE C9H20 26HP 26DMHP
2,6-DIMETHYL-4-HEPTANOL C9H20O 26DM4HP
2,5-DIMETHYL-1,5-HEXADIENE C8H14 25DM15HD

2,5-DIMETHYL-2,4-HEXADIENE C8H14 25DM24HD

2,2-DIMETHYLHEXANE C8H18 22HX 22DMHX
2,3-DIMETHYLHEXANE C8H18 23HX 23DMHX
2,4-DIMETHYLHEXANE C8H18 24HX 24DMHX
2,5-DIMETHYLHEXANE C8H18 25HX 25DMHX

3,3-DIMETHYLHEXANE C8H18 33HX 33DMHX

3,4-DIMETHYLHEXANE C8H18 34HX 34DMHX
2,3-DIMETHYL-1-HEXENE C8H16 23DM1HX
2,6-DIMETHYLNAPHTHALENE C12H12 26DMNP
2,7-DIMETHYLNAPHTHALENE C12H12 27DMNP

2,2-DIMETHYLOCTANE C10H22 22DMO

2,3-DIMETHYLOCTANE C10H22 23DMOCT
2,4-DIMETHYLOCTANE C10H22 24DMOCT
2,5-DIMETHYLOCTANE C10H22 25DMOCT
2,6-DIMETHYLOCTANE C10H22 26DMOCT

2,7-DIMETHYLOCTANE C10H22 27DMOCT

2,2-DIMETHYLPENTANE C7H16 22MP 22DMP
2,3-DIMETHYLPENTANE C7H16 23MP 23DMP
2,4-DIMETHYLPENTANE C7H16 24MP 24DMP
3,3-DIMETHYLPENTANE C7H16 33MP 33DMP

2,2-DIMETHYL-1-PROPANOL C5H12O 22M1 22M1PRNL 22M1PRA 22M1PALC

2,6-DIMETHYLPYRIDINE C7H9N 26PI 26DMPYRD
m-DINITROBENZENE C6H4N2O4 13DNBZ
o-DINITROBENZENE C6H4N2O4 12DNBZ
p-DINITROBENZENE C6H4N2O4 14DNBZ

4,4’-DINITRODIPHENYLAMINE C12H9N3O4 44DNPHAM

2,4-DINITROTOLUENE C7H6N2O4 24DNT
2,5-DINITROTOLUENE C7H6N2O4 25DNT
2,6-DINITROTOLUENE C7H6N2O4 26DNT
3,4-DINITROTOLUENE C7H6N2O4 34DNT

I-4-14 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
3,5-DINITROTOLUENE C7H6N2O4 35DNT
4,4’-DINITROTRIPHENYLAMINE C18H13N3O4 44DNTPAM
DINONYL ETHER C18H38O DNONETH
DI-n-NONYL PHTHALATE C26H42O4 DNP
DINONYLPHENOL C24H42O DC9PHEN

DI-n-OCTYL ETHER C16H34O DOCTE

DIOCTYL PHTHALATE C24H38O4 DOP DOPHTH
DIOCTYL PHTHALATE C24H38O4 D2EHPHAT
DIOCTYL TEREPHTHALATE C24H38O4 DOTERP
DIOCTYLSODIUM SULFOSUCCINATE C20H37NaO7S DONASSUC

1,3-DIOXANE C4H8O2 13DIOXAN

1,4-DIOXANE C4H8O2 DOXN 14DIOXAN
DI-n-PENTYL ETHER C10H22O DPNE DPNETHR
DIPHENYL ETHER C12H10O DPHE DPHETHER
DIPHENYLACETYLENE C14H10 DPHACET TOLANE

DIPHENYLAMINE C12H11N DPHAMINE

1,1-DIPHENYLETHANE C14H14 DPHENET
1,2-DIPHENYLETHANE C14H14 12DPHNLE
DIPHENYLMETHANE C13H12 DPHM DPHMETHN
DIPHENYLMETHANE-4,4’-DIISOCYANATE C15H10N2O2 DPM44DCN

2,4-DIPHENYL-4-METHYLPENTENE-1 C18H20 24DPH4MP

1,3-DIPHENYLTRIAZENE C12H11N3 13DPTZN
DIPOTASSIUM PHOSPHATE HK2O4P DPOPHOS
DI-n-PROPYL ETHER C6H14O DPRE
DIPROPYL KETONE C7H14O DPRK

DIPROPYL MALEATE C10H16O4 DPMALATE

DIPROPYL PHTHALATE C14H18O4 DPPHTH
DI-n-PROPYL SULFIDE C6H14S DPRS
DI-n-PROPYL SULFONE C6H14O2S DPSULFON
DI-n-PROPYLAMINE C6H15N DPAM DPRAMIN DPRAMINE

DI-n-PROPYLDISULFIDE C6H14S2 DPDSULFD

DIPROPYLENE GLYCOL C6H14O3 DIPRPGLY
DIPROPYLENE GLYCOL MONOMETHYL ETHER C7H16O3 DPGME
DIPROPYLENE GLYCOL MONOMETHYL ETHER C9H18O4 DPGMEACE
ACETATE C10H22O3 DPGTBE
DIPROPYLENE GLYCOL t-BUTYL ETHER

DISILANE H6Si2 DISILANE

DISODIUM PHOSPHATE HNa2O4P DNAPHOS
DIVINYL ETHER C4H6O VNET VINETH VIETHER
m-DIVINYLBENZENE C10H10 MDVBNZN
D-LIMONENE C10H16 DLIMENE

Component Data Input Manual I-4-15

 Component Name Formula Library Name
DOCOSANE C22H46 NC22 DOCOSAN
DODECAMETHYL PENTASILOXANE C12H36O4Si5 DDMPSN
DODECAMETHYLCYCLOHEXASILOXANE C12H36O6Si6 DDMCHSLN
1-DODECANAL C12H24O C12ALD DODECAL
n-DODECANE C12H26 DDEC DODECANE NC12

n-DODECANOIC ACID C12H24O2 DDAC LAURIC HDDAC HODDAC

1-DODECANOL C12H26O DODA DODECNOL DODECALC
1-DODECENE C12H24 DDC1 1DODECEN
n-DODECYL MERCAPTAN C12H26S C12SH C12THIOL
tert-DODECYL MERCAPTAN C12H26S TC12SH

DODECYLAMINE C12H27N C12AMINE LAURAM

n-DODECYLBENZENE C18H30 DDBZ DODBNZ
DODECYLCYCLOPENTANE C17H34 DDCP DDCYPNTN
n-DOTRIACONTANE C32H66 NC32
DOWTHERM A MIXTURE DTA DOWA DOWTHRMA

DOWTHERM G MIXTURE DTG DOWG DOWTHRMG

DOWTHERM HT MIXTURE DTHT DOWHT DOWTHHT
DOWTHERM J MIXTURE DTJ DOWJ DOWTHRMJ
DOWTHERM LF MIXTURE DTLF DOWLF DOWTHLF
n-EICOSANE C20H42 EICS EICOSANE NC20

n-EICOSANIC ACID C20H40O2 C20ACID

1-EICOSANOL C20H42O 1EIC 1EICNOL 1EICLALC
1-EICOSENE C20H40 1EICOSE
alpha-EPICHLOROHYDRIN C3H5ClO EPCH 1CL23EPP
1,2-EPOXYBUTANE C4H8O 1BTO 12EPC4

1,2-EPOXY-2-METHYLPROPANE C4H8O ISOBUTOX

2,3-EPOXY-1-PROPANOL C3H6O2 GLYCIDE
ETHANE C2H6 ETHANE ETHN C2
1,2-ETHANE DIPHOSPHONIC ACID C2H8O6P2 DC2DPHAC
1,2-ETHANEDITHIOL C2H6S2 12EDTHIO

ETHANOL C2H6O ETHANOL ETOH EA EHXAALC

2-ETHOXYETHANOL C4H10O2 EXEA 2EXETHNL CELSLV 2EXEALC
2-(2-ETHOXYETHOXY)ETHANOL C6H14O3 DEGMEE
2-ETHOXYETHYL ACETATE C6H12O3 EEAT CELSLVAT 2EXEACTT
ETHYL ACETATE C4H8O2 EOAC ETOAC EACTAT

ETHYL ACETOACETATE C6H10O3 OEBT 3OEBRT EACACTAT

3-ETHYL ACROLEIN C5H8O 3ECR EACRLN 3EACROLN

ETHYL ACRYLATE C5H8O2 EACR ETACA EACRLAT
ETHYL ALLYL ETHER C5H10O EALLE
ETHYL ALUMINUM SESQUICHLORIDE C6H15Al2Cl3 EASESCL

I-4-16 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
ETHYL BENZOATE C9H10O2 EBOA EBZOAT EBENZOAT
ETHYL BUTYL KETONE C7H14O EBK
ETHYL n-BUTYRATE C6H12O2 BACA BUACA EBTYRAT EBAT
ETHYL-t-BUTYL SULFIDE C6H14S ETBS
2-ETHYL BUTYRIC ACID C6H12O2 DEAA 2EBUACID

ETHYL CHLORIDE C2H5Cl CLE CLETHANE

ETHYL CHLOROFORMATE C3H5ClO2 ETCLFORM
ETHYL CYANOACETATE C5H7NO2 ETCYNAC
ETHYL FLUORIDE C2H5F ETFL EFLUORID
ETHYL FORMATE C3H6O2 ETFO EFORMAT

2-ETHYL HEXANOIC ACID C8H16O2 2EHXNOIC

ETHYL-n-HEXYL ETHER C8H18O EHXE
ETHYL IODIDE C2H5I EIOD
ETHYL ISOBUTYRATE C6H12O2 EIBU ETOIBU EIBRAT EIBT
ETHYL ISOPROPYL ETHER C5H12O EIPE

ETHYL ISOPROPYL KETONE C6H12O EIPK

ETHYL ISOVALERATE C7H14O2 EISVALRT
ETHYL LACTATE C5H10O3 ETLACT
ETHYL MERCAPTAN C2H6S ETSH ETHIOL EMCAPT
ETHYL METHACRYLATE C6H10O2 EMACRLAT

ETHYL NONANOATE C11H22O2 ENONNOAT

ETHYL OCTANOATE C10H20O2 EOCTNOAT
ETHYL tert-PENTYL ETHER C7H16O ETPE
ETHYL PROPIONATE C5H10O2 EPRT ETOPR EPRPNAT
ETHYL PROPYL ETHER C5H12O EPE EPRETHER

ETHYL VALERATE C7H14O2 EVALERAT

ETHYL VANILLIN C9H10O3 EVANILLN
ETHYL VINYL ETHER C4H8O VEE VEETHER
ETHYL-3-ETHOXYPROPIONATE C7H14O3 E3EP E3EPAT E3EXPRAT
ETHYLACETYLENE C4H6 BTY1 EACETYLN 1BUTYNE

ETHYLAMINE C2H7N EAMN EAMINE

4-ETHYLANILINE C8H11N 4EANLN
o-ETHYLANILINE C8H11N OEANILIN
ETHYLBENZENE C8H10 EBZN EBENZENE
ETHYLBENZENE HYDROPEROXIDE C8H10O2 EBHYPROX

2-ETHYL-1-BUTANOL C6H14O 2E1BALC

2-ETHYL-1-BUTENE C6H12 2EB1 2E1BUTEN

ETHYLCHLOROACETATE C4H7ClO2 ETCLACET

1,5-ETHYLCYCLOHEXADIENE C8H12 15ED 15ECHXD
ETHYLCYCLOHEXANE C8H16 ECH ECYHXN
ETHYLCYCLOPENTANE C7H14 ECP ECYCPNTN
ETHYLENE C2H4 ETLN ETHYLENE ETHENE

Component Data Input Manual I-4-17

 Component Name Formula Library Name
ETHYLENE CARBONATE C3H4O3 ETLNCARB 13DIO2ON
ETHYLENE GLYCOL C2H6O2 EG ETLNGLYC DOWTSR1
ETHYLENE GLYCOL DIACETATE C6H10O4 EGDIACT
ETHYLENE GLYCOL DIACRYLATE C8H10O4 EGDACRYL
ETHYLENE GLYCOL DI-n-BUTYL ETHER C10H22O2 EGDBE

ETHYLENE GLYCOL DIETHYL ETHER C6H14O2 EGDEE

ETHYLENE GLYCOL 2-ETHYLHEXYL ETHER C10H22O2 EG2EHE
ETHYLENE GLYCOL DINITRATE C2H4N2O6 EGDNIT
ETHYLENE GLYCOL MONO-n-HEXYL ETHER C8H18O2 EGMHXE
ETHYLENE GLYCOL MONOPROPYL ETHER C5H12O2 EGMPRE

ETHYLENE OXIDE C2H4O EO EOXIDE ETOX

ETHYLENEDIAMINE C2H8N2 ENDM ETLNDAM ETLDAMIN
ETHYLENEDIAMINETETRAACETIC ACID C10H16N2O8 EDATAA
ETHYLENEIMINE C2H5N ENIM ETHNIMIN
3-ETHYLHEPTANE C9H20 3EHP 3EHEPT

2-ETHYLHEXANAL C8H16O 2EHEXAL

3-ETHYLHEXANE C8H18 3EHX 3EHXAN
2-ETHYL-1-HEXANOL C8H18O EHXA 2EHEXNOL 2EHXALC EHA
2-ETHYL-1-HEXENE C8H16 2EH1 2E1HEXEN
2-ETHYLHEXYL ACETATE C10H20O2 EHAC EHOAC 2EHACTAT

2-ETHYLHEXYL ACRYLATE C11H20O2 EHAA EHOACA 2EHACRAT

ETHYLIDENE ACETONE C5H8O MPPK ETIDDMK
ETHYLIDENE DIACETATE C6H10O4 EDDT EDDACT EDDACTAT
1-ETHYLNAPHTHALENE C12H12 1ENP 1ENAPHTH
2-ETHYLNAPHTHALENE C12H12 2ENP 2ENAPHTH

ETHYNYLBENZENE C8H6 PHACETYL

3-ETHYLPENTANE C7H16 3EPN 3EPENT
2-ETHYL-1-PENTENE C7H14 2EP1
3-ETHYL-1-PENTENE C7H14 3EP1
m-ETHYLPHENOL C8H10O MEPH MEPHENOL

o-ETHYLPHENOL C8H10O OEPH OEPHENOL

p-ETHYLPHENOL C8H10O PEPH PEPHENOL
2-ETHYLPYRIDINE C7H9N 2EPYRD
4-ETHYLPYRIDINE C7H9N 4EPYRD
ETHYLTHIOETHANOL C4H10OS ETHIOET

m-ETHYLTOLUENE C9H12 M3EZ 1M3EBNZN

o-ETHYLTOLUENE C9H12 M2EZ 1M2EBNZN
p-ETHYLTOLUENE C9H12 M4EZ 1M4EBNZN
2-ETHYL-m-XYLENE C10H14 2EMXYL
2-ETHYL-p-XYLENE C10H14 2EPXYL

3-ETHYL-o-XYLENE C10H14 12DM3EBZ

4-ETHYL-m-XYLENE C10H14 4EMXYL
4-ETHYL-o-XYLENE C10H14 4EOXYL
5-ETHYL-m-XYLENE C10H14 5EMXYL

I-4-18 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
FERRIC OXIDE Fe2O3 FE2O3

FERROUS OXIDE FeO FEO

FERROUS SULFATE FeO4S FESO4
FLUORANTHENE C16H10 FLUANTHE
FLUORENE C13H10 FLUORENE
FLUORINE F2 F2 FLUORINE

FLUOROBENZENE C6H5F FBZ C6H5F FBENZENE

1-FLUORONAPHTHALENE C10H7F 1FNAPH
2-FLUOROTOLUENE C7H7F OFTOL
3-FLUOROTOLUENE C7H7F MFTOL
4-FLUOROTOLUENE C7H7F PFTOL

FLUOSULFONIC ACID FHO3S HFSO3

FORMALDEHYDE CH2O FOH FRALD FORMALD
FORMAMIDE CH3NO FRMD FRMAMD FORMAMID
FORMANILIDE C7H7NO FORMALID PHFAMIDE
FORMIC ACID CH2O2 HFOR FORMIC FORMACID HCOOH

FUMARIC ACID C4H4O4 HOFU FUMACID FUMARIC

FURAN C4H4O FRAN FURAN
FURFURAL C5H4O2 FALD FURAL FURFURAL 2FRALD
FURFURYL ALCOHOL C5H6O2 2HMF FUROH

GALLIUM TRICHLORIDE Cl3Ga GACL3

GERMANIUM Ge GERMANM
GERMANIUM TETRAHYDRIDE GeH4 GEH4
GLUTARIC ACID C5H8O4 HGLT GLUTARIC GLTRACID HOGLT
GLUTARIC ANHYDRIDE C5H6O3 GLUAN

GLUTARALDEHYDE C5H8O2 GLUTALD

GLUTARONITRILE C5H6N2 GLUTNTRL
GLYCEROL C3H8O3 GLOL GLYCEROL GLYCERIN
GLYCERYL TRIACETATE C9H14O6 123PTOLA GLYTRIAC
GLYCINE C2H5NO2 GLYCINE

GLYCOLIC ACID C2H4O3 GLYCOLAC

GLYOXAL C2H2O2 GLXL GLYXAL GLYOXAL
GUAIACOL C7H8O2 GUAIACOL
HALOTHANE C2HBrClF3 HALO HALOTHAN
HELIUM-3 He HELIUM3

HELIUM-4 He HE HE4 HELIUM HELIUM4

HENEICOSANE C21H44 NC21 HENEICOS
n-HEPTACOSANE C27H56 NC27
n-HEPTADECANE C17H36 HPDC HDECANE NC17
n-HEPTADECANOIC ACID C17H34O2 C17ACID MARGARIC

1-HEPTADECANOL C17H36O HPDA HPDECNOL HPDECALC

1-HEPTADECENE C17H34 HPD1
n-HEPTADECYLBENZENE C23H40 C17BENZ

Component Data Input Manual I-4-19

 Component Name Formula Library Name
1-HEPTANAL C7H14O HEPTANAL
n-HEPTANE C7H16 HEPTANE NC7 HEPT

n-HEPTANOIC ACID C7H14O2 HPTANOIC C7ACID

1-HEPTANOL C7H16O HPTA HEPTANOL HEPTALC
2-HEPTANOL C7H16O 2HPTANOL
2-HEPTANONE C7H14O MPNK
1-HEPTENE C7H14 HPT1 1HEPTENE

cis-2-HEPTENE C7H14 HEPTENE2

cis-3-HEPTENE C7H14 HPT3 C3HEPTEN
trans-2-HEPTENE C7H14 T2HEP
trans-3-HEPTENE C7H14 T3HP
HEPTYL ACETATE C9H18O2 HPACTAT

HEPTYL BUTYRATE C11H24O2 HPBUTRAT

HEPTYL FORMATE C8H16O2 HPFORMT
n-HEPTYL MERCAPTAN C7H16S HP1THIOL
HEPTYL PROPIONATE C10H20O2 HPPRNT
HEPTYL VALERATE C12H24O2 HPVALRAT

n-HEPTYLBENZENE C13H20 C7BZ

HEPTYLCYCLOPENTANE C12H24 HPCP HPCYPT
1-HEPTYNE C7H12 1HEPTYNE
HEXACHLOROBENZENE C6Cl6 HCBZ C6CL6 HXCLBENZ
HEXACHLORO-1,3-BUTADIENE C4Cl6 PCBD C4CL6 HXCL13BD

HEXACHLOROCYCLOPENTADIENE C5Cl6 HXCLCPD

HEXACHLOROETHANE C2Cl6 PCET C2CL6 HXCLETHN
n-HEXACOSANE C26H54 NC26
HEXADECAMETHYL HEPTASILOXANE C16H48O6Si7 HDMHSLN
n-HEXADECANE C16H34 HXDC HXDECANE NC16

n-HEXADECANOIC ACID C16H32O2 C16ACID PALMITIC

1-HEXADECANOL C16H34O HXDECNOL
1-HEXADECENE C16H32 HDC1 1HXDECEN
n-HEXADECYLBENZENE C22H38 C16BENZ
HEXADECYLCYCLOPENTANE C21H42 HDCP HXDCYPNT

1,2-HEXADIENE C6H10 12HD

1,4-HEXADIENE C6H10 14HD
1,5-HEXADIENE C6H10 15HD 15HXDIEN
cis,trans-2,4-HEXADIENE C6H10 CT24HDIE
trans,trans-2,4-HEXADIENE C6H10 24HD 24HXDIEN

n-HEXATRIACONTANE C36H74 NC36

HEXAFLUOROACETONE C3F6O PFDMK C3F6O
HEXAFLUOROBENZENE C6F6 C6F6 PFBENZN PFBZ HFBZ
HEXAFLUOROETHANE C2F6 R116 F116 PFETHANE C2F6PFET
HEXAFLUOROPROPYLENE C3F6 C3F6 PFPRLN

I-4-20 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
HEXAMETHYL PHOSPHORAMIDE C6H18N3OP HMPHSAMD
HEXAMETHYLCYCLOTRISILOXANE C6H18O3Si3 HMETCYSI
HEXAMETHYLDISILAZANE C6H19NSi2 HMEDSILZ
HEXAMETHYLDISILOXANE C6H18OSi2 HMSLOXAN
HEXAMETHYLENEDIAMINE C6H16N2 HMDA HXMDAM HXMDAMIN

HEXAMETHYLENEIMINE C6H13N HXMNIMIN

HEXAMETHYLENETETRAMINE C6H12N4 HMTETAMN
1-HEXANAL C6H12O CAPALD HEXANAL
n-HEXANE C6H14 HEXANE HXAN NC6
1,6-HEXANEDIOL C6H14O2 16HXDIOL

HEXANENITRILE C6H11N CAPNTRL

HEXANE-2-THIOL C6H14S HX2THIOL
n-HEXANOIC ACID C6H12O2 HCAP HEXANOIC CAPRACID CAPROIC
1-HEXANOL C6H14O HXA HEXANOL HEXLALC
2-HEXANOL C6H14O 2HEXANOL

2-HEXANONE C6H12O MBK

3-HEXANONE C6H12O EPK
1-HEXENE C6H12 HXE1 1HEXENE
cis-2-HEXENE C6H12 HXC2 C2HEXENE
cis-3-HEXENE C6H12 HXC3 C3HEXENE

trans-2-HEXENE C6H12 HXT2 T2HEXENE

trans-3-HEXENE C6H12 HXT3 T3HEXENE
n-HEXYL ACETATE C8H16O2 HXACTAT
HEXYL BUTYRATE C10H20O2 HXBUTRAT
HEXYL FORMATE C7H14O2 HXFORMAT

HEXYL PROPIONATE C9H18O2 HXPRNT

HEXYL VALERATE C11H22O2 HXVALRAT
n-HEXYLAMINE C6H15N HXAMINE C6AMINE
n-HEXYLBENZENE C12H18 HXBNZN
HEXYLCYCLOPENTANE C11H22 HXCP HXCYPNT

HEXYLENE GLYCOL C6H14O2 HXG HEXLNGLY

n-HEXYLMERCAPTAN C6H14S HX1THIOL
1-n-HEXYLNAPHTHALENE C16H20 1HNP 1HXNAPHT
2-HEXYLNAPHTHALENE C16H20 2HNP 2HXNAPHT
1-n-HEXYL-1,2,3,4-TETRAHYDRONAPHTHALENE C16H24 NC6THNP

1-HEXYNE C6H10 1HEXYNE

2-HEXYNE C6H10 2HEXYNE
3-HEXYNE C6H10 3HEXYNE
HYDRACRYLONITRILE C3H5NO HYAN HYDACRNI
HYDRAZINE H4N2 N2H4 HYDRAZIN

HYDRAZOBENZENE C12H12N2 HYAZBZ

HYDROGEN H2 H2 HYDROGEN
HYDROGEN BROMIDE HBr HBR HYBROMID
HYDROGEN CHLORIDE HCl HCL HYCHLORD
HYDROGEN CYANIDE CHN HCN HYCYANID

Component Data Input Manual I-4-21

 Component Name Formula Library Name
HYDROGEN DEUTERIDE HD HD
HYDROGEN FLUORIDE HF HF HYFLUORD
HYDROGEN IODIDE HI HI HYIODIDE
HYDROGEN PEROXIDE H2O2 H2O2 HYPEROXD
HYDROGEN SELENIDE H2Se SELANE

HYDROGEN SULFIDE H2S H2S HYSULFID

HYDROGEN(PARA) H2 H2PARA
3-HYDROXY-2-METHYL PROPIONALDEHYDE C4H8O2 BHISBALD
p-HYDROQUINONE C6H6O2 14BZDIOL PHYDQ
p-HYDROXY BENZALDEHYDE C7H6O2 PHYDBZA

HYDROXYACETONITRILE C2H3NO GLYCNITR

2-HYDROXYACETOPHENONE C8H8O2 2HACPH
4-HYDROXYACETOPHENONE C8H8O2 4HACPH
4-HYDROXYBUTYRALDEHYDE C4H8O2 GMOXBALD
2-HYDROXYETHYL METHACRYLATE C6H10O3 2HEMA

6-HYDROXYHEXANOIC ACID C6H12O3 6HOXC6OH

HYDROXYCAPROIC ACID C6H12O3 HYOXCAPR
2-HYDROXYETHYL ACRYLATE C5H8O3 2HYACRL
HYDROXYLAMINE H3NO HYDROAM
HYDROXYLAMINE HYDROCHLORIDE ClH4NO HYDAMHCL

4-HYDROXYSTYRENE C8H8O 4HSTYREN

8-HYDROXYQUINOLINE C9H7NO 8HYOXQUN
HYPOCHLOROUS ACID ClHO HCLO
HYPOPHOSPHOROUS ACID H3O2P H3PO2
IBUPROFEN C13H18O2 IBUPROFN

2,2’-IMINOBIS-ACETONITRILE C4H5N3 DENITRAM

INDANE C9H10 INDAN INDANE
INDENE C9H8 INDE INDENE
INDOLE C8H7N INDOLE BZPYROL
INOSITOL C6H12O6 INOSITOL

IODINE I2 I2 IODINE
IODOBENZENE C6H5I IBZ C6H5I IBENZENE
1-IODOBUTANE C4H9I 1IBUTAN
2-IODOBUTANE C4H9I 2IBUTAN
IRON Fe IRON FE

ISOBUTANE C4H10 IC4 ISOBUTAN IBUTANE 2MPR

ISOBUTANOL C4H10O IBA IBUOH IBUTALC IBUTANOL
ISOBUTENE C4H8 IBTE ISOBUTEN IBUTENE
ISOBUTYL ACETATE C6H12O2 IBAC IBUAC IBACTAT
ISOBUTYL ACRYLATE C7H12O2 ISOBACR

ISOBUTYL BUTYRATE C8H16O2 IBBUTRAT

ISOBUTYL CHLORIDE C4H9Cl ISOBUTCL
ISOBUTYL FORMATE C5H10O2 IBFT IBUOFO IBFORMAT
ISOBUTYL ISOBUTYRATE C8H16O2 IBIBTRAT

I-4-22 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
ISOBUTYL MERCAPTAN C4H10S IBSH
ISOBUTYL METHACRYLATE C8H14O2 IBMACRLA
ISOBUTYL PROPIONATE C7H14O2 IBUPRNAT
ISOBUTYL VALERATE C9H18O2 IBVALRAT
ISOBUTYLAMINE C4H11N IBAM IBAMIN IBAMINE

ISOBUTYLBENZENE C10H14 IBBZ IBBENZEN

ISOBUTYLCYCLOHEXANE C10H20 IBCH IBCYHXAN
ISOBUTYRALDEHYDE C4H8O IBUH IBALD IBUTALD
ISOBUTYRIC ACID C4H8O2 HIBU IBUTYRIC IBUTACID HOIBUT
ISOBUTYRONITRILE C4H7N 2MPRNIT

4-ISOBUTYLSTYRENE C12H16 4IBUTSTY

ISODECANOL C10H22O IDECANOL
ISOHEPTANOL C7H16O IHPTANOL
ISOMESITYL OXIDE C6H10O IMO IMESOXID
ISOPENTANE C5H12 2MB ISOPNTAN IPENTANE IC5

ISOPENTYL ACETATE C7H14O2 IPNACTAT

ISOPENTYL FORMATE C6H11O2 IPNFORMT
ISOPENTYL ISOVALERATE C10H20O2 IPIVALRT
ISOPHORONE C9H14O IPHR IPHORONE
ISOPHORONEDIAMINE C10H22N2 IPDA IPDAMN IPHRDAMN

ISOPHTHALIC ACID C8H6O4 IPHTHLIC

ISOPHTHALOYL CHLORIDE C8H4Cl2O2 IPHOYCL
ISOPRENE C5H8 IPRN ISOPRENE
ISOPROPANOL C3H8O IPA IPROPNOL 2PROPNOL IPRPALC IPROH
ISOPROPENYL ACETATE C5H8O2 IPPA IPRPOAC IPPACTAT

p-ISOPROPENYLSTYRENE C11H12 PISOPRST

ISOPROPYL ACETATE C5H10O2 IPAC IPROAC IPACTAT
ISOPROPYL BUTYL ETHER C7H16O IPBE
ISOPROPYL CHLORIDE C3H7Cl 2CLP 2CLPRP
4-ISOPROPYL DIPHENYL C15H16 4IPDPH

ISOPROPYL IODIDE C3H7I 2IPRPAN

ISOPROPYL ISOBUTYL ETHER C7H16O IPIBE
ISOPROPYL MYRISTATE C17H34O2 ISOPMYRI
ISOPROPYLAMINE C3H9N IPAM IPRAMIN IPRAMINE
ISOPROPYLCYCLOHEXANE C9H18 IPCH

ISOPROPYLCYCLOPENTANE C8H16 IPCP IPRCYCPN

ISOQUINOLINE C9H7N IQUINOLN
ISOVALERIC ACID C5H10O2 HIVA IVALERIC
ITACONIC ACID C5H6O4 ITACONIC
KETENE C2H2O KETN KETENE

KRYPTON Kr KR KRYPTON
LACTIC ACID C3H6O3 HLAC HOLAC LACTIC LACACID
LACTONITRILE C3H5NO LCNL LACNITRL
LEVULINIC ACID C5H8O3 HLEV LEVULNIC LEVULAC HOLEV
L-GLUTAMIC ACID C5H9NO4 GLUTAMIC

Component Data Input Manual I-4-23

 Component Name Formula Library Name
LINOLEIC ACID C18H32O2 LINOLEIC
LINOLENIC ACID C18H30O2 LINOLENI
LITHIUM Li LITHIUM
L-MENTHOL C10H20O MENTHOL
LYSINE C6H14N2O2 LYSINE

MAGNESIUM NITRATE MgN2O6 MGNITR

MAGNESIUM OXIDE MgO MGO
MAGNESIUM SULFATE MgO4S MGSO4
MALATHION C10H19O6PS2 MALTHION
MALEIC ACID C4H4O4 HOMA MALEACID MALEIC

MALEIC ANHYDRIDE C4H2O3 MANH MALEANHD MANHYD

MALIC ACID C4H6O5 MALIC
MALONIC ACID C3H4O4 MALONIC
MALONONITRILE C3H2N2 MALONTRL
M-DIBROMOBENZENE C6H4Br2 13DBRBNZ MDBRBNZ

MELAMINE C3H6N6 MELAMINE

p-MENTHANE HYDROPEROXIDE C10H20O2 PMHYPROX
2-MERCAPTOBENZOTHIAZOLE C7H5NS2 2MBSTHZL
2-MERCAPTOETHANOL C2H6OS 2MERETOH
3-MERCAPTOPROPIONIC ACID C3H6O2S MERPRO

MERCURY Hg MERCURY
MESITYL OXIDE C6H10O MO MESOXD
MESITYLENE C9H12 135Z 135MBENZ
METHACROLEIN C4H6O MACR MACRLN MACROLN
2-METHACRYLAMIDE C4H7NO 2MEAMIDE

METHACRYLIC ACID C4H6O2 HOME MEACRIC

METHACRYLONITRILE C4H5N MACRLNIT
METHANE CH4 METHANE CH4 METH C1
METHANESULFONIC ACID CH4O3S MESULON
METHANOL CH4O METHANOL MA MEOH METHALC

METHOXYACETIC ACID C3H6O3 METOXYAC

2-METHOXYETHANOL C3H8O2 MXEA 2MXEA 2MXETHNL
2-(2-METHOXYETHOXY)ETHANOL C5H12O3 DEGMME
2-METHOXYETHYL ACETATE C5H10O3 MXET 2MXEAT
3-METHOXYPHENOL C7H8O2 MOXYPHL

p-METHOXYPHENOL C7H8O2 PMEOXPHN

3-METHOXYPROPIONITRILE C4H7NO 3MOXYNIT
METHYL ACETATE C3H6O2 MEAC MACTAT
METHYL ACETOACETATE C5H8O3 MEACACT
METHYL ACRYLATE C4H6O2 MACA MEACA MACRYLAT

METHYL BENZOATE C8H8O2 MOBZ MOBZAT MBENZOAT

METHYL BROMIDE CH3Br MEBR CH3BR MBROMID
METHYL sec-BUTYL ETHER C5H12O MSBE
METHYL tert-BUTYL ETHER C5H12O MTBE METHLTBE
METHYL sec-BUTYL KETONE C6H12O MSBK

I-4-24 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
METHYL tert-BUTYL KETONE C6H12O MTBK
METHYL n-BUTYRATE C5H10O2 MEBU MBTRAT
METHYL CAPROATE C7H14O2 MXHN MXHNON MXHXANON MCAPROAT
METHYL CHLORIDE CH3Cl MECL CH3CL CLMETHN
METHYL CHLOROACETATE C3H5ClO2 MCLA MECLACET

METHYL CHLOROFORMATE C2H3ClO2 MECLFORM

METHYL CHLOROSILANE CH5ClSi MECLSI
METHYL CYANOACETATE C4H5NO2 MECYAC
METHYL DECANOATE C11H22O2 MDECOATE
METHYL DICHLOROSILANE CH4Cl2Si MEDCLSI

METHYL DIETHANOLAMINE C5H13NO2 MDEA NMDEA MDEAH

METHYL DODECANOATE C13H26O2 MLAURATE
METHYL ETHANOLAMINE C3H9NO MEETAM
METHYL ETHYL ETHER C3H8O MEE MEETHER
METHYL ETHYL KETONE C4H8O MEK 2BUTANON

METHYL ETHYL SULFIDE C3H8S MESD MESULFID

METHYL FLUORIDE CH3F MEFL R41 MFLUORID CH3FF41
METHYL FORMATE C2H4O2 MFOR MEOFO MFORMAT
METHYL IODIDE CH3I CH3I METHIOD IMETHAN
METHYL ISOBUTYL ETHER C5H12O MIBE

METHYL ISOBUTYL KETONE C6H12O MIBK MIBKETON

METHYL ISOBUTYRATE C5H10O2 MIBT MEIBU MIBTRAT
METHYL ISOCYANATE C2H3NO MICT CH3NCO MISOCYNT
METHYL ISOPROPENYL KETONE C5H8O MIPP MIPPKET
METHYL ISOPROPYL ETHER C4H10O MIPE

METHYL ISOPROPYL KETONE C5H10O MIPK MIPKETON

METHYL LACTATE C4H8O3 MLACTATE
METHYL MERCAPTAN CH4S CH4S MMRCAPTN METHIOL MMCAPT
METHYL METHACRYLATE C5H8O2 MMAC MEMEACA MMACRLAT
8-METHYL-1-NONANOL C10H22O 8M1C9OH

METHYL OLEATE C19H36O2 MOLEATE

METHYL tert-PENTYL ETHER C6H14O MTAE TAME
METHYL PROPIONATE C4H8O2 MOPR MEOPR MPRPNAT
METHYL PROPYL ETHER C4H10O MPE
METHYL SALICYLATE C8H8O3 MSAT MSLICLAT

METHYL SILANE CH6Si MESIL

3-METHYL SULFOLANE C5H10O2S 3MSULFLN
METHYL TRICHLOROSILANE CH3Cl3Si METCLSI
METHYL VALERATE C6H12O2 MVALERAT
METHYL VINYL ETHER C3H6O VME VMETHER

METHYL-3-METHOXY PROPIONATE C5H10O3 MMXP M3MXPT M3MXPRAT

METHYL-n-HEPTYL KETONE C9H18O MHPK MHPKETON
METHYLACETYLENE C3H4 PRPY PROPYNE MACETYLN
METHYLAL C3H8O2 DMMN METHYLAL DMXMETHN
METHYLAMINE CH5N MAMN MAMINE

Component Data Input Manual I-4-25

 Component Name Formula Library Name
alpha-METHYLBENZYL ALCOHOL C8H10O 1PHEA
2-METHYLBENZOFURAN C9H8O 2MBZFUR
3-METHYL-1,2-BUTADIENE C5H8 M12B 3M12BD
2-METHYLBUTANE-2-THIOL C5H12S 2MB2THL
2-METHYL-1-BUTANOL C5H12O 2M1B 2M1BTNOL 2M1BA 2M1BUALC

2-METHYL-2-BUTANOL C5H12O 2M2B 2M2BTNOL 2M2BUALC

3-METHYL-1-BUTANOL C5H12O 3M1B 3M1BTNOL 3M1BA 3M1BUALC
3-METHYL-2-BUTANOL C5H12O 3M2B 3M2BTNOL 3M2BUALC
2-METHYL-1-BUTENE C5H10 2BT1 2M1BUTEN
2-METHYL-2-BUTENE C5H10 2BT2 2M2BUTEN

3-METHYL-1-BUTENE C5H10 3BT1 3M1BUTEN

2-METHYL-1-BUTENE-3-YNE C5H6 2M1B3YNE
3-METHYL-1-BUTYNE C5H8 3M1BTYNE
METHYL-n-BUTYL ETHER C5H12O MBE
METHYL-n-BUTYL SULFIDE C5H12S MBSD

METHYL-t-BUTYL SULFIDE C5H12S MTSD

2-METHYLBUTYRIC ACID C5H10O2 MBUTACID HOMBUT
METHYLCYCLOHEPTANE C8H16 MCHPTAN
METHYLCYCLOHEXANE C7H14 MCH MCYHXN
1-METHYLCYCLOHEXANOL C7H14O 1MCHXNOL

cis-2-METHYLCYCLOHEXANOL C7H14O C2MCHXNL

cis-3-METHYLCYCLOHEXANOL C7H14O C3MCHXNL
cis-4-METHYLCYCLOHEXANOL C7H14O C4MCHXNL
trans-2-METHYLCYCLOHEXANOL C7H14O T2MCHXNL
trans-3-METHYLCYCLOHEXANOL C7H14O T3MCHXNL

trans-4-METHYLCYCLOHEXANOL C7H14O T4MCHXNL

METHYLCYCLOPENTADIENE C6H8 MCYPD
METHYLCYCLOPENTANE C6H12 MCP MCYCPNT
1-METHYLCYCLOPENTENE C6H10 1MCPEN
3-METHYLCYCLOPENTENE C6H10 3MCPEN

4-METHYLCYCLOPENTENE C6H10 4MCPEN

METHYLCYCLOPROPANE C4H8 MCYP MCYPRPAN
1-METHYL-1-ETHYLCYCLOPENTANE C8H16 1M1E 1M1ECP
1-METHYL-cis-2-ETHYLCYCLOPENTANE C8H16 1C2E 1C2ECP
1-METHYL-cis-3-ETHYLCYCLOPENTANE C8H16 1C3E 1C3ECP

1-METHYL-trans-2-ETHYLCYCLOPENTANE C8H16 1T2E 1T2ECP

1-METHYL-trans-3-ETHYLCYCLOPENTANE C8H16 1T3E 1T3ECP
2-METHYL-3-ETHYLPENTANE C8H18 2M3E 2M3EPN
3-METHYL-3-ETHYLPENTANE C8H18 3M3E 3M3EPN
METHYLGLUTARONITRILE C6H8N2 MGLUTNTR

2-METHYLHEPTANE C8H18 2MHP 2MHEPT

3-METHYLHEPTANE C8H18 3MHP 3MHEPT
4-METHYLHEPTANE C8H18 4MHP 4MHEPT
2-METHYL-2,4-HEXADIENE C7H12 2H24 2M24HXD
3-METHYLHEXANAL C7H14O 3MHEXAL

I-4-26 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
2-METHYLHEXANE C7H16 2MHX 2MHXAN
3-METHYLHEXANE C7H16 3MHX 3MHXAN
5-METHYL-2-HEXANONE C7H14O IAMK M2HXK
2-METHYL-1-HEXENE C7H14 2MH1
3-METHYL-1-HEXENE C7H14 3M1H

4-METHYL-1-HEXENE C7H14 4HX1 4M1HEXEN

1-METHYLINDENE C10H10 1MINDENE
2-METHYLINDENE C10H10 2MINDENE
1-METHYLNAPHTHALENE C11H10 1MNP 1MNAPHTH
2-METHYLNAPHTHALENE C11H10 2MNP 2MNAPHTH

2-METHYLNONANE C10H22 2MNON

3-METHYLNONANE C10H22 3MN 3MNONANE
4-METHYLNONANE C10H22 4MNON
5-METHYLNONANE C10H22 5MNON
2-METHYLOCTANE C9H20 2MO 2MOCTN

3-METHYLOCTANE C9H20 3MO 3MOCTN

4-METHYLOCTANE C9H20 4MO 4MOCTN
2-METHYLPENTANE C6H14 2MP 2MPENTAN
3-METHYLPENTANE C6H14 3MP 3MPENTAN
2-METHYL-1-PENTANOL C6H14O 2M1PNALC

4-METHYL-2-PENTANOL C6H14O MIBC 4M2PNALC

2-METHYL-1-PENTENE C6H12 2M1P 2M1PNTEN
2-METHYL-2-PENTENE C6H12 2PN2 2M2PNTEN
3-METHYL-1-PENTENE C6H12 3M1P 3M1PNTEN
3-METHYL-cis-2-PENTENE C6H12 3PC2 3MC2PNTE

4-METHYL-1-PENTENE C6H12 4PN1 4M1PNTEN

4-METHYL-cis-2-PENTENE C6H12 4PC2 4MC2PNTE
3-METHYL-trans-2-PENTENE C6H12 3PT2
4-METHYL-trans-2-PENTENE C6H12 4PT2 4MT2PNTE
METHYL-n-PENTYL ETHER C6H14O MC5E

METHYL-t-PENTYL SULFIDE C6H14S MTPS

METHYL-n-PROPYL SULFIDE C4H10S MPSULFD
1-METHYL-2-PROPYLBENZENE C10H14 1M2PRBZ
1-METHYL-3-PROPYLBENZENE C10H14 1M3PRBZ
1-METHYL-4-PROPYLBENZENE C10H14 1M4PRBZ

2-METHYLPYRIDINE C6H7N 2MPYRDN

3-METHYLPYRIDINE C6H7N 3MPYRDN
4-METHYLPYRIDINE C6H7N 4MPI 4MPYRIDN
4-METHYLQUINOLINE C10H9N 4MQUINLN
6-METHYLQUINOLINE C10H9N 6MQUINLN

8-METHYLQUINOLINE C10H9N 8MQUINLN

alpha-METHYLSTYRENE C9H10 AMST AMSTYREN
m-METHYLSTYRENE C9H10 MMSTYR
o-METHYLSTYRENE C9H10 OMSTYR
p-METHYLSTYRENE C9H10 PVTOL

Component Data Input Manual I-4-27

 Component Name Formula Library Name
trans-beta-METHYLSTYRENE C9H10 TBMS
2-METHYLTHIOPHENE C5H6S 2MTHIO
3-METHYLTHIOPHENE C5H6S 3MTHIO
N-METHYLTHIOPYRROLIDONE C5H9NS NMTHIOP
MONOCHLOROBENZENE C6H5Cl CLBZ C6H5CL CLBENZEN

MONOETHANOLAMINE C2H7NO MEA ETNLAMIN DMEA MEAH

MONOSODIUM GLUTAMATE C5H8NNaO4 MSG
MONOSODIUM PHOSPHATE H2NaO4P NAH2PO4
MORPHOLINE C4H9NO MRPN MRPHLN MORPHOLN MORPH
N-AMINOETHYL ETHANOLAMINE C4H12N2O AMETEA

N-AMINOETHYL PIPERAZINE C6H15N3 AEPZ AEPIPZ AEPIPRAZ

NAPHTHALENE C10H8 NPHT NAPHTHLN
1,5-NAPHTHALENE DIISOCYANATE C12H6N2O2 15NPDICY
1-NAPHTHYLAMINE C10H9N 1NAPAMIN
2-NAPHTHYLAMINE C10H9N 2NAPAMIN

N-BUTYLANILINE C10H15N BNLN BANLN BANILINE

NEOHEPTANOIC ACID C7H14O2 NEOC7HO
NEOHEXANOIC ACID C6H12O2 NEOC6HO
NEON Ne NEON NE
NEOPENTANE C5H12 22PR 22DMPR NEOP NEOC5

NEOPENTANOIC ACID C5H10O2 HNEOC5

NEOPENTYL GLYCOL C5H12O2 NEOC5GLY
N-ETHYLANILINE C8H11N EPHAM
NIACIN C6H5NO2 NIACIN
NIOBIUM PENTAFLUORIDE F5Nb NBF5 NIOPNF

NITRIC ACID HNO3 HNO3 NITRIC

NITRIC OXIDE NO NO NITROXID
2,2,‘2’’-NITRILOTRIS-ACETONITRILE C6H6N4 TETNITAM
m-NITROANILINE C6H6N2O2 3NANL MNANL
o-NITROANILINE C6H6N2O2 2NANL ONANL

p-NITROANILINE C6H6N2O2 4NANL PNANL

o-NITROANISOLE C7H7NO3 2NANSOL
NITROBENZENE C6H5NO2 NITBNZ
3-NITROBENZOTRIFLUORIDE C7H4F3NO2 3NBZTF
1-NITROBUTANE C4H9NO2 1NTRBU

o-NITRODIPHENYLAMINE C12H10N2O2 ONDPAM

p-NITRODIPHENYLAMINE C12H10N2O2 PNDPAM
NITROETHANE C2H5NO2 NTRETH
2-NITROETHYLBENZENE C8H9NO2 2NETHBZ
NITROGEN N2 N2 NITROGEN

NITROGEN DIOXIDE NO2 NO2 NITRDIOX

NITROGEN PENTOXIDE N2O5 NITPO
NITROGEN TETROXIDE N2O4 DNTETOX
NITROGEN TRICHLORIDE Cl3N NCL3
NITROGEN TRIFLUORIDE F3N NF3 NITRIF

I-4-28 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
NITROGEN TRIOXIDE N2O3 NITTO
NITROGLYCERINE C3H5N3O9 NITRGLYC
NITROMETHANE CH3NO2 NTRM CH3NO2 NOMETHAN
1-NITROPROPANE C3H7NO2 1NTRPR
2-NITROPROPANE C3H7NO2 2NIP C3H7NO2 2NOPRPAN

NITROSYL CHLORIDE ClNO NOCL NITRSLCL

NITROSYLSULFURIC ACID HNO5S NSYLS
m-NITROTOLUENE C7H7NO2 2NT 2NTRTOL
o-NITROTOLUENE C7H7NO2 3NT 3NTRTOL
p-NITROTOLUENE C7H7NO2 4NT 4NTRTOL

NITROUS ACID HNO2 HNO2

NITROUS OXIDE N2O N2O NITRSOXD
2-METHOXY PROPANOL-1 C4H10O2 MOXYPROH
N-METHYL DIPHENYLAMINE C13H13N NMDPHAMN
N-METHYLACETAMIDE C3H7NO NMAMIDE

N-METHYLANILINE C7H9N MPAM MPHAMN MPHAMINE

N-METHYLCYCLOHEXYLAMINE C7H15N MCYHAM
N-METHYLFORMAMIDE C2H5NO NMF
2-METHYL-1-HEPTENE C8H16 2M1HP
2-METHYLHEXANAL C7H14O 2MHEXAL

2-METHYL-1,3-PROPANEDIOL C4H10O2 2M13PD

N-METHYLPYRROLE C5H7N NMPYROLE
N-METHYLPYRROLIDINE C4H11N NMPYRDIN
N-METHYL-2-PYRROLIDONE C5H9NO NMP M2P 1M2PYRLD
N,N-DIETHYLANILINE C10H15N NNDEANLN

N,N-DIMETHYLACETAMIDE C4H9NO DIMA NNDMA

N,N-DIMETHYLANILINE C8H11N NNAN NNDMAN NNDMANLN
N,N-DIMETHYLFORMAMIDE C3H7NO DMF DMFAMID
N,N-DIMETHYL-o-TOLUIDINE C9H13N NNDMOT
N,N-DIMETHYL-p-TOLUIDINE C9H13N NNDMPT

N,N’-DIPHENYL-p-PHENYLENEDIAMINE C18H16N2 NNDPPDA

n-NONACOSANE C29H60 NC29
n-NONADECANE C19H40 NODC NONDECAN NC19
1-NONADECANOL C19H40O NONDECNL
NONADECANOIC ACID C19H38O2 C19ACID

1-NONADECENE C19H38 NONDE1

1-NONANAL C9H18O NONANAL
n-NONANE C9H20 NONANE NONA NC9
n-NONANOIC ACID C9H18O2 HNON C9ACID NONANOIC
1-NONANOL C9H20O C9OH NONANOL NONLALC NALC

2-NONANOL C9H20O 2NONOL

1-NONENE C9H18 NON1 1NONENE
n-NONYL ACETATE C11H22O2 NONACTAT
n-NONYL FORMATE C10H20O2 NOFORMT
n-NONYL MERCAPTAN C9H20S NONSH

Component Data Input Manual I-4-29

 Component Name Formula Library Name
n-NONYLAMINE C9H21N C9AMINE
n-NONYLBENZENE C15H24 C9BZ
NONYLCYCLOPENTANE C14H28 NOCP NOCYPNTN
1-n-NONYLNAPHTHALENE C19H26 1NNP 1NNAPHTH
2-NONYLNAPHTHALENE C19H26 2NNP 2NONAPHT

NONYLPHENOL C15H24O C9PHNOL

2-NORBORNENE C7H10 NORBRENE
n-OCTACOSANE C28H58 NC28
OCTADECAMETHYL OCTASILOXANE C18H54O7Si8 ODMOSLN
n-OCTADECANE C18H38 OCDC OCTDECAN NC18

1-OCTADECANOL C18H38O 1ODA 1OCDCNOL 1OCDCALC

1-OCTADECENE C18H36 OCD1 1OCDECEN
n-OCTADECYLBENZENE C24H42 C18BENZ
OCTAFLUORO-2-BUTENE C4F8 OFC4 PFBUTEN
OCTAFLUOROCYCLOBUTANE C4F8 R318 C318 PFCYBUTN

OCTAFLUOROPROPANE C3F8 PFC3 PFPROPAN

OCTAMETHYL TRISILOXANE C8H24O2Si3 OMSLOXAN
OCTAMETHYLCYCLOTETRASILOXANE C8H24O4Si4 OMCTSLN
1-OCTANAL C8H16O OCTANAL
n-OCTANE C8H18 OCTANE OCTN NC8

n-OCTANOIC ACID C8H16O2 HOCT CAPRYLIC C8ACID OCTANOIC

1-OCTANOL C8H18O OCTA OCTANOL OCTLALC C8OH
2-OCTANOL C8H18O 2OA 2OCTANOL 2OCTLALC 2OCOH
2-OCTANONE C8H16O MHXK MHXKETON
1-OCTENE C8H16 OCT1 1OCTENE

cis-2-OCTENE C8H16 C2OCTENE

trans-2-OCTENE C8H16 OCT2 T2OCTENE
cis-3-OCTENE C8H16 C3OCTENE
trans-3-OCTENE C8H16 OCT3 T3OCTENE
cis-4-OCTENE C8H16 C4OCTENE

trans-4-OCTENE C8H16 OCT4 T4OCTENE

OCTYL ACETATE C10H20O2 OCACTAT
OCTYL BUTYRATE C12H26O2 OCBUTRAT
n-OCTYL FORMATE C9H18O2 OCFORMT
n-OCTYL MERCAPTAN C8H18S OC1THIOL

tert-OCTYL MERCAPTAN C8H18S TOCTSH

OCTYL PROPIONATE C11H22O2 OCPRPNT
OCTYL VALERATE C13H26O2 OCVALRAT
n-OCTYLAMINE C8H19N OCTAMINE
n-OCTYLBENZENE C14H22 DIPPHTH

OCTYLCYCLOPENTANE C13H26 OCP OCCYPNTN

p-tert-OCTYLPHENOL C14H22O PTOPHN
1-OCTYNE C8H14 1OCTYNE
OLEIC ACID C18H34O2 OLEIC OLEHOAC
OXALIC ACID C2H2O4 OXALICAC

I-4-30 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
OXAZOLE C3H3NO OAZL OXAZOL OXAZOLE
OXYGEN O2 O2 OXYGEN
OXYGEN FLUORIDE F2O OF2
OZONE O3 O3 OZONE
PARALDEHYDE C6H12O3 PALD PARALD PARAL

PENTACHLOROETHANE C2HCl5 PNCE C2HCL5 PNCLETHN

n-PENTACOSANE C25H52 NC25
n-PENTADECANE C15H32 PNDC PENDECAN NC15
PENTADECANOIC ACID C15H30O2 C15ACID PNDCNIOC
1-PENTADECANOL C15H32O PNTDECNL

1-PENTADECENE C15H30 PDC1 1PNDECEN

n-PENTADECYLBENZENE C21H36 C15BENZ
PENTADECYLCYCLOPENTANE C20H40 PDCP PNDCYPNT
1,2-PENTADIENE C5H8 12PD 12PNDIEN
1,4-PENTADIENE C5H8 14PD 14PNDIEN

2,3-PENTADIENE C5H8 23PD

cis-1,3-PENTADIENE C5H8 PPLN PIPRYLEN C13PND
trans-1,3-PENTADIENE C5H8 TPND T13PND
PENTAERYTHRITOL C5H12O4 PNTRYTOL
PENTAERYTHRITOL TETRANITRATE C5H8N4O12 PETHTNTR

PENTAFLUOROBENZENE C6HF5 PNFBNZ

PENTAFLUOROETHANE C2HF5 PENTFLET
1,1,1,2,2-PENTAFLUOROPROPANE C3H3F5 R245
2,2,4,6,6-PENTAMETHYLHEPTANE C12H26 PMHP 22466MHP
n-PENTANE C5H12 PENTANE NC5 PNTN

1,5-PENTANEDIOL C5H12O2 15PNDIOL

2,4-PENTANEDIOL C5H12O2 24PNDIOL
PENTANE-2-THIOL C5H12S PN2THIOL
1-PENTANOL C5H12O PNTA PENTANOL AMYLALC PNTYALC
2-PENTANOL C5H12O 2PNA 2PENTNOL 2PNTYALC 2PNOH

3-PENTANOL C5H12O 3PNALC

2-PENTANONE C5H10O MPK 2PNTANON
1-PENTENE C5H10 PNT1 1PENTENE
cis-2-PENTENE C5H10 PTC2 C2PENTEN
trans-2-PENTENE C5H10 PTT2 T2PENTEN

1-PENTENE-3-YNE C5H6 1P3YNE

1-PENTENE-4-YNE C5H6 1P4YNE
n-PENTYL ACETATE C7H14O2 PNACTAT
PENTYL BUTYRATE C9H18O2 PNBUTRAT
n-PENTYL FORMATE C6H12O2 PNFORM

n-PENTYL MERCAPTAN C5H12S PN1THIOL

PENTYL PROPIONATE C8H16O2 PNPRPNAT
PENTYL VALERATE C10H20O2 PNVALRAT
n-PENTYLAMINE C5H13N PNAMINE C5AMINE
n-PENTYLBENZENE C11H16 PNBZ PNBENZEN

Component Data Input Manual I-4-31

 Component Name Formula Library Name
1-PENTYNE C5H8 PTY1 1PENTYNE
2-PENTYNE C5H8 PTY2
PERACETIC ACID C2H4O3 HPER HOPERAC PERACID
PERCHLORIC ACID ClHO4 HCLO4
PERCHLORYL FLUORIDE ClFO3 PERCLFL

PERFLUOROCYCLOHEXANE C6F12 PFCH C6F12 PFCYCHXN

PERFLUORODECALIN C10F18 PFDCLN
PERFLUORODECANE C10F22 PFLRDECN
PERFLUOROHEPTANE C7F16 PFHP C7F16 PFHEPTAN
PERFLUOROHEXANE C6F14 PFHX C6F14 PFHEXANE

PERFLUOROMETHYLCYCLOHEXANE C7F14 FMCH C7F14 PFMCYCHP

PERFLUORO-2-METHYLPENTANE C6F14 PF2MP
PERFLUORONONANE C9F20 PFNONANE
PERFLUOROOCTANE C8F18 PFOCTANE
PERFLUOROPENTANE C5F12 PFPENTAN

PERFLUOROTOLUENE C7F8 PRFTOL

1,1-PEROXYDICYCLOHEXYLAMINE C12H21NO2 PDCA 11PDCA 11PXDCHA
alpha-PHELLANDRENE C10H16 APHELDR
beta-PHELLANDRENE C10H16 BPHELDR
PHENANTHRENE C14H10 PHAN PHNANTHR

o-PHENETIDINE C8H11NO OETHANLN

p-PHENETIDINE C8H11NO PPHNTDNE
PHENETOLE C8H10O EPHE PHENATOL EPHETHER
PHENOL C6H6O PHOH PHENOL C6H5OH
PHENYL ACETONITRILE C8H7N PHACNTRL

PHENYL ISOCYANATE C7H5NO PHISOCN

PHENYL MERCAPTAN C6H6S BZTHIOL
L-PHENYLALANINE C9H11NO2 LPHANILN
2-PHENYLBUTENE-1 C10H12 2PB1
cis-2-PHENYLBUTENE-2 C10H12 C2PHBUT2

trans-2-PHENYLBUTENE-2 C10H12 T2PHBUT2

m-PHENYLENEDIAMINE C6H8N2 3PHDIAM MPHDIAM
o-PHENYLENEDIAMINE C6H8N2 2PHDIAM OPHDIAM
p-PHENYLENEDIAMINE C6H8N2 4PHDIAM PPHDIAM
2-PHENYLETHANOL C8H10O 2PHEA BZCRNOL

PHENYLHYDRAZINE C6H8N2 PHHYDRZN

1-PHENYLINDENE C15H12 1PLIND
1-PHENYLNAPHTHALENE C16H12 1PHNAP
1-n-PENTYLNAPHTHALENE C15H18 1PNAP
PHENYLMETHYLDICHLOROSILANE C7H8Cl2Si PHMDCLS

1-PHENYL-1-PROPANOL C9H12O 1PH1PROH

1-PHENYL-2-PROPANOL C9H12O 1PH2PROH
PHENYLTRICHLOROSILANE C6H5Cl3Si PHTCLS
PHOSGENE CCl2O PHOS CCL2O PHOSGENE
PHOSPHINE H3P PHOSPHIN

I-4-32 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
PHOSPHORIC ACID H3O4P H3PO4
PHOSPHOROUS ACID H3O3P H3PO3
PHOSPHORUS P PHOSPHRS
PHOSPHORUS OXYCHLORIDE Cl3OP POCL3
PHOSPHORUS PENTACHLORIDE Cl5P PCL5

PHOSPHORUS PENTASULFIDE P4S10 PPS

PHOSPHORUS PENTOXIDE O10P4 PPO
PHOSPHORUS THIOCHLORIDE Cl3PS PSCL3
PHOSPHORUS TRICHLORIDE Cl3P PHOSTRCL
PHTHALIC ACID C8H6O4 PHTHALIC

PHTHALIC ANHYDRIDE C8H4O3 PTAN PHTHANHD PTANHD

PIMELIC ACID C7H12O4 PIMELIC
alpha-PINENE C10H16 PINENE APINENE
beta-PINENE C10H16 BPINENE
PIPERAZINE C4H10N2 PPAZ PIPRAZIN DETLNDIA

PIPERIDINE C5H11N PIPRDINE

POTASSIUM K K
POTASSIUM ACETATE C2H3KO2 KACETATE
POTASSIUM BROMIDE BrK KBR
POTASSIUM CARBONATE CK2O3 K2CO3

POTASSIUM CHLORATE ClKO3 KCLO3

POTASSIUM CHLORIDE ClK KCL
POTASSIUM HYDROXIDE HKO KOH
POTASSIUM IODIDE IK KI
PROPADIENE C3H4 ALEN ALLENE PROPDIEN

PROPANE C3H8 PROPANE PROP C3

1,2-PROPANEDIAMINE C3H10N2 12PRODAM
2-PROPANETHIOL C3H8S PR1THIOL
n-PROPANOL C3H8O PROPANOL NPRA PRPLALC PROH
PROPARGYL ALCOHOL C3H4O PRPGLALC

PROPARGYL CHLORIDE C3H3Cl PPARCL

cis-1-PROPENYLBENZENE C9H10 C1PRBENZ
beta-PROPIOLACTONE C3H4O2 PRLC BPRPLCTN
n-PROPIONALDEHYDE C3H6O PRH PRPALD PROPALD
PROPIONIC ACID C3H6O2 HPRP PRPIONIC PROPACID HOPR

PROPIONIC ANHYDRIDE C6H10O3 PRANHYD

PROPIONITRILE C3H5N PRNT PRPNITRL
n-PROPYL ACETATE C5H10O2 PROA PROAC PRACTAT
n-PROPYL ACRYLATE C6H10O2 PRPACR
n-PROPYL BENZOATE C10H12O2 PRBENZOA

n-PROPYL n-BUTYRATE C7H14O2 PRBUTRAT

n-PROPYL CHLORIDE C3H7Cl 1CLP 1CLPRP
n-PROPYL FORMATE C4H8O2 PRFO PROFO PRFORMAT
n-PROPYL IODIDE C3H7I 1IPRPAN
PROPYL ISOBUTYRATE C7H14O2 PIBUTRAT

Component Data Input Manual I-4-33

 Component Name Formula Library Name
n-PROPYL ISOBUTYRATE C7H14O2 PRIBU
PROPYL ISOPROPYL KETONE C7H14O PRIPK
n-PROPYL METHACRYLATE C7H12O2 PRMACLAT
n-PROPYL PROPIONATE C6H12O2 PRPR PROPR PRPRPNAT
PROPYL VALERATE C8H16O2 PRVALRAT

n-PROPYLAMINE C3H9N NPAM PRAMIN PRAMINE

n-PROPYLBENZENE C9H12 PBZN PRBENZEN
n-PROPYLCYCLOHEXANE C9H18 PCH PRPCYC6
n-PROPYLCYCLOPENTANE C8H16 PRCP PRCYCPNT
PROPYLENE C3H6 PRLN PROPYLEN PRPYLN PROPENE

PROPYLENE CARBONATE C4H6O3 PROPCARB

1,2-PROPYLENE GLYCOL C3H8O2 12PG PG PRPLNGLY 12PROPDI
1,3-PROPYLENE GLYCOL C3H8O2 13PG 13PRDIOL
PROPYLENE GLYCOL MONOMETHYL ETHER C4H10O2 PGMMETH
PROPYLENE GLYCOL MONOMETHYL ETHER C6H12O3 PGMMEAC
ACETATE

PROPYLENE GLYCOL 1-TERT-BUTYL ETHER C7H16O2 PG1TBE

PROPYLENE GLYCOL 2-TERT-BUTYL ETHER C7H16O2 PG2TBE
1,2-PROPYLENE OXIDE C3H6O PO PROXID PRO
1,3-PROPYLENE OXIDE C3H6O 13PO 13PROXID OXETANE TRMEOXID
PROPYLENEIMINE C3H7N PROPINM

n-PROPYLMERCAPTAN C3H8S PR2THIOL

1-PROPYLNAPHTHALENE C13H14 1PNP 1PRNAPHT
2-PROPYLNAPHTHALENE C13H14 2PNP 2PRNAPHT
1-n-PROPYLNAPHTHALENE C13H14 1PRNP
PYRENE C16H10 PYRENE

PYRIDINE C5H5N PYRI PYRIDINE

PYROMELLITIC ACID C10H6O8 PYROMELL
PYRROLE C4H5N PYRR PYRROLE
PYRROLIDINE C4H9N PYRO PYROLIDN
2-PYRROLIDONE C4H7NO 2PYRO LACTAM

PYRUVIC ACID C3H4O3 PYRUVIC

QUINALDINE C10H9N 2MQUINLN
QUINOLINE C9H7N QUINOLIN
QUINONE C6H4O2 QUINONE
RUBIDIUM Rb RB RUBIDIUM

SALICYLALDEHYDE C7H6O2 SALAL

SALICYLIC ACID C7H6O3 SALACID SALCYLIC
SEBACIC ACID C10H18O4 SEBACIC C10DHOAC
SILANE H4Si SILANE
SILICON Si SILICON

I-4-34 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
SILICON CARBIDE CSi SILCARB
SILICON DIOXIDE O2Si SIO2
SILICON TETRACHLORIDE Cl4Si SITC SICL4 SITETRCL
SILICON TETRAFLUORIDE F4Si SIF4
SILVER Ag SILVER

SODIUM Na NA SODIUM
SODIUM AMIDE H2NNa NANH2
SODIUM BENZOATE C7H5NaO2 NABENZOT
SODIUM BICARBONATE CHNaO3 NAHCO3
SODIUM BISULFATE HNaO4S NAHSO4

SODIUM BISULFITE HNaO3S NAHSO3

SODIUM BROMIDE BrNa NABR
SODIUM CARBONATE CNa2O3 NA2CO3
SODIUM CHLORATE ClNaO3 NACLO3
SODIUM CHLORIDE ClNa NACL

SODIUM CYANIDE CNNa NACN

SODIUM DICHROMATE Cr2Na2O7 NADCRMAT
SODIUM DIETHYLDITHIOCARBAMATE C5H10NNaS2 NADETCAR
SODIUM FLUORIDE FNa NAF
SODIUM FORMATE CHNaO2 NAFORM

SODIUM HEXAMETAPHOSPHATE Na6O18P6 NAHMPHOS

SODIUM HYDROSULFITE Na2O4S2 NA2S2O4
SODIUM HYDROXIDE HNaO NAOH
SODIUM HYPOCHLORITE ClNaO NACLO
SODIUM IODIDE INa NaI

SODIUM NITRATE NNaO3 NANO3

SODIUM NITRITE NNaO2 NANO2
SODIUM PERBORATE BNaO3 NAPBORAT
SODIUM PEROXIDE Na2O2 NA2O2
SODIUM SILICATE Na2O3Si NASILICA

SODIUM SULFATE Na2O4S NA2SO4

SODIUM SULFIDE Na2S NA2S
SODIUM THIOSULFATE Na2O3S2 NA2S2O3
SODIUM TRIPOLYPHOSPHATE Na5O10P3 NATPPHOS
SORBITOL C6H14O6 SORBITOL

SQUALANE C30H62 SQUALANE

STANNIC CHLORIDE Cl4Sn SNCL4
STEARIC ACID C18H36O2 STEARIC C18ACID
cis-STILBENE C14H12 CSTILBEN
trans-STILBENE C14H12 TSTILBEN

STYRENE C8H8 STYR STYRENE

SUBERIC ACID C8H14O4 SUBERIC
SUCCINIC ACID C4H6O4 HSUC SUCCINIC SUCCNAC HOSC
SUCCINIC ANHYDRIDE C4H4O3 SUCAND C4DOAND
SUCCINONITRILE C4H4N2 C4NT ETCYANID SUCCINIT

Component Data Input Manual I-4-35

 Component Name Formula Library Name
SUCROSE C12H22O11 SUCROSE
SULFAMIC ACID H3NO3S SULFAMAC
SULFANILIC ACID C6H7NO3S SULFANON
SULFOLANE C4H8O2S SULFOLAN SULFLN
SULFOLENE C4H6O2S SULFLENE

SULFUR S SULFUR
SULFUR DICHLORIDE Cl2S SULFDICL
SULFUR DIOXIDE O2S SO2 SULFDIOX
SULFUR HEXAFLUORIDE F6S SF6 SULFHXF
SULFUR TRIOXIDE O3S SO3 SULFTROX

SULFURIC ACID H2O4S H2SO4 SULFURIC

SULFURYL CHLORIDE Cl2O2S SULNYCL
TARTARIC ACID C4H6O6 TARTARIC
BIS-(2-HYDROXYETHYL) TEREPHTHALATE C12H14O6 BHET
TEREPHTHALDEHYDE C8H6O2 TEREPALD

TEREPHTHALIC ACID C8H6O4 TEPHTHLC

m-TERPHENYL C18H14 MTPH MTERPHNL
o-TERPHENYL C18H14 OTPH OTERPHNL
p-TERPHENYL C18H14 PTPH PTERPHNL
alpha-TERPINENE C10H16 ATERP

gamma-TERPINENE C10H16 GTERP

TERPINOLENE C10H16 TERPOLIN
1,1,2,2-TETRABROMOETHANE C2H2Br4 1122TBRE
1,1,1,2-TETRACHLORODIFLUOROETHANE C2Cl4F2 1112TCDF
1,1,2,2-TETRACHLORODIFLUOROETHANE C2Cl4F2 R112 C2CL4F2 TCLDFETH TCDFF112

1,1,1,2-TETRACHLOROETHANE C2H2Cl4 TECE C2H2CL4 1112CLET

1,1,2,2-TETRACHLOROETHANE C2H2Cl4 ETEC H2C2CL4 1122CLET
TETRACHLOROETHYLENE C2Cl4 PCEE C2CL4 TECLETHE
TETRACHLOROTHIOPHENE C4Cl4S TCLTHIO
TETRACOSANE C24H50 NC24 TETCOSAN

TETRADECAMETHYL HEXASILOXANE C14H42O5Si6 TDMHSLN

n-TETRADECANE C14H30 TDCN TETDECAN NC14
n-TETRADECANOIC ACID C14H28O2 MYRISTIC C14ACID
1-TETRADECANOL C14H30O TETDCNOL
1-TETRADECENE C14H28 TED1 1TEDECEN

TETRADECYLAMINE C14H31N C14AMINE

n-TETRADECYLBENZENE C20H34 C14BENZ
TETRADECYLCYCLOPENTANE C19H38 TDCP TEDCYPNT
TETRAETHYL SILANE C8H20Si TETESLAN
TETRAETHYL LEAD C8H20Pb TETEPB

TETRAETHYLENE GLYCOL C8H18O5 TETRA

TETRAETHYLENE GLYCOL DIMETHYL ETHER C10H22O5 TETGDME
TETRAETHYLENEPENTAMINE C8H23N5 TEPA TEPAMN TEEPNAMN
1,1,1,2-TETRAFLUOROETHANE C2H2F4 TFETH
1,1,2,2-TETRAFLUOROETHANE C2H2F4 R134

I-4-36 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
TETRAFLUOROETHYLENE C2F4 C2F4 PFETHENE PFEE
TETRAFLUOROHYDRAZINE F4N2 TETFHYD
TETRAHYDROFURAN C4H8O THF TEHFURAN
TETRAHYDROFURFURYL ALCOHOL C5H10O2 THFA TEHFALC
1,2,3,4-TETRAHYDRONAPHTHALENE C10H12 THNP 1234HNAP TETRALIN

TETRAHYDROPYRAN C5H10O THDPYRAN

TETRAHYDROTHIOPHENE C4H8S THTHIOPH
1,2,3,4-TETRAMETHYLBENZENE C10H14 1234TMBZ
1,2,3,5-TETRAMETHYLBENZENE C10H14 1235TMBZ
1,2,4,5-TETRAMETHYLBENZENE C10H14 TMBZ 1245MBNZ

2,2,3,3-TETRAMETHYLBUTANE C8H18 TEMB 2233MB

2,2,3,3-TETRAMETHYLHEXANE C10H22 TEMH 2233MHX
2,2,3,3-TETRAMETHYLPENTANE C9H20 2233 2233MP
2,2,3,4-TETRAMETHYLPENTANE C9H20 2234 2234MP
2,2,4,4-TETRAMETHYLPENTANE C9H20 2244 2244MP

2,3,3,4-TETRAMETHYLPENTANE C9H20 2334 2334MP

TETRAMETHYLSILANE C4H12Si TEMSILAN
TETRANITROMETHANE CN4O8 TETNITME
1,1,2,2-TETRAPHENYLETHANE C26H22 TETPHET
TETRAPHENYLETHYLENE C26H20 TETPNETE

TETRAPHENYLMETHANE C25H20 TETPHM

TETRASODIUM PYROPHOSPHATE Na4O7P2 TTNAPHOS
TETRYL C7H5N5O8 TETRYL
THERMINOL 44 MIXTURE T44 THRMNL44
THERMINOL 55 MIXTURE T55 THRMNL55

THERMINOL 59 MIXTURE T59 THRMNL59

THERMINOL 60 MIXTURE T60 THRMNL60
THERMINOL 66 MIXTURE T66 THRMNL66
THERMINOL 75 MIXTURE T75 THRMNL75
THERMINOL VP-1 MIXTURE VP1 THRMVP-1

THIACYCLOPROPANE C2H4S THIIRANE

THIAZOLE C3H3NS THIA THIAZL THIAZOLE
THIODIGLYCOL C4H10O2S THDGLYCL
THIOGLYCOLIC ACID C2H4O2S THIOHOAC
THIONYL CHLORIDE Cl2OS THIOCL

THIOPHENE C4H4S THIO C4H4S THIOPHEN

THIOUREA CH4N2S THIOUREA
THYMOL C10H14O THYMOL
TITANIUM DIOXIDE O2Ti TIO2
TITANIUM TETRACHLORIDE Cl4Ti TICL4

TITANIUM TRICHLORIDE Cl3Ti TICL3

p-TOLUALCOHOL C8H10O PT0LUALC
o-TOLUALDEHYDE C8H8O OTOLUALD
p-TOLUALDEHYDE C8H8O PTOLALD
TOLUENE C7H8 TOLU TOLUENE

Component Data Input Manual I-4-37

 Component Name Formula Library Name
TOLUENE DIISOCYANATE C9H6N2O2 T24D
TOLUENEDIAMINE C7H10N2 TLDA TOLDAM
o-TOLUENESULFONIC ACID C7H8O3S OTSULFON
p-TOLUENESULFONIC ACID C7H8O3S PTSULFON
o-TOLUIC ACID C8H8O2 2MBA HO2MBA OTOLA

p-TOLUIC ACID C8H8O2 4MBA HO4MBA PTOLA

m-TOLUIDINE C7H9N MTLU MTOLUIDN
o-TOLUIDINE C7H9N OTLU OTOLUIDN
p-TOLUIDINE C7H9N PTLU PTOLUIDN
m-TOLUNITRILE C8H7N MTOLNTRL

o-TOLUNITRILE C8H7N OTOLNTRL

p-TOLUNITRILE C8H7N PTOLNTRL
TRIACETONE ALCOHOL C9H18O3 TACEALC
n-TRIACONTANE C30H62 NC30
TRIAMYLAMINE C15H33N TAAM

1,1,2-TRIBROMOETHANE C2H3Br3 112TRBRE

TRIBROMOMETHANE CHBr3 BROMFORM
TRI-n-BUTYL BORATE C12H27BO3 TBBORATE
TRI-n-BUTYLAMINE C12H27N TBAM TRBAMIN TRBAMINE
TRICHLOROACETALDEHYDE C2HCl3O CLAC C2HCL3O CHLORAL

TRICHLOROACETIC ACID C2HCl3O2 TCLACETI

TRICHLOROACETYL CHLORIDE C2Cl4O TCLACTCL
1,2,3-TRICHLOROBENZENE C6H3Cl3 123TCLBZ
1,2,4-TRICHLOROBENZENE C6H3Cl3 124CLBNZ
1,3,5-TRICHLOROBENZENE C6H3Cl3 135TCLBZ

2,3,4-TRICHLOROBUTENE-1 C4H5Cl3 TCBE C4H5CL3 234TCLB1

1,1,1-TRICHLOROETHANE C2H3Cl3 1TCE CL3C2H3 111TCLET
1,1,2-TRICHLOROETHANE C2H3Cl3 TCLE H3C2CL3 112TCLET
TRICHLOROETHYLENE C2HCl3 TCEE C2HCL3 TCLETHLN
1,1,1-TRICHLOROFLUOROETHANE C2H2Cl3F TCLFETH

TRICHLOROFLUOROMETHANE CCl3F R11 CCL3F TCLFMTHN FREON11

1,2,3-TRICHLORO-2-METHYLBUTANE C5H9Cl3 TCMB C5H9CL3 123CL2MB
1,2,3-TRICHLOROPROPANE C3H5Cl3 TCPR C3H5CL3 123CLPRP
TRICHLOROSILANE Cl3HSi TRCLSIL
1,1,2-TRICHLOROTRIFLUOROETHANE C2Cl3F3 R113 TCTF FREON113 UCON113 F113

TRICOSANE C23H48 NC23 TRICOSAN

TRI-o-CRESYL PHOSPHATE C21H21O4P TCRSPHS
1-TRIDECANAL C13H26O C13ALD
n-TRIDECANE C13H28 TRDC TRIDECAN NC13
n-TRIDECANOIC ACID C13H26O2 C13ACID TRDCNOIC

1-TRIDECANOL C13H28O 1TRDECNL

1-TRIDECENE C13H26 TDC1 1TRDECEN
n-TRIDECYLBENZENE C19H32 C13BNZN
TRIDECYLCYCLOPENTANE C18H36 TRCP TDCYPNTN
TRIETHANOLAMINE C6H15O3N TEA TRENLAM TEAH

I-4-38 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
TRIETHYL ALUMINUM C6H15Al TEAL
TRIETHYL PHOSPHATE C6H15O4P TEPHOSPT
TRIETHYLAMINE C6H15N TEAM TEAMIN TRIEAMIN
TRIETHYLENE GLYCOL C6H14O4 TEG TREG
TRIETHYLENE GLYCOL DIMETHYL ETHER C8H18O4 TEGDME

TRIETHYLENE TETRAMINE C6H18N4 TETM TRETAM TRETAMIN

TRIETHYLENEDIAMINE C6H12N2 TEDIAMN
TRIFLUOROACETIC ACID C2HF3O2 TFAC F3ACETIC TRFACTAC
1,3,5-TRIFLUOROBENZENE C6H3F3 135FBZ
1,1,1-TRIFLUOROETHANE C2H3F3 R143 TFET 111FETHN C2H3F3

TRIFLUOROMETHANE CHF3 R23 CHF3 FLFORM FREON23

TRIMELLITIC ANHYDRIDE C9H4O5 TMLANHYD
2,4,6-TRIMETHYL PHENOL C9H12O 246TMPH 246TMPHL
TRIMETHYL PHOSPHATE C3H9O4P TMEPHOS
TRIMETHYL SILANE C3H10Si TMESI

TRIMETHYLALUMINUM C3H9Al TMALUM

TRIMETHYLAMINE C3H9N TMAM TMAMIN TRIMAMIN
TRIMETHYLGALLIUM C3H9Ga TMGALL
1,2,3-TRIMETHYLBENZENE C9H12 123Z 123MBENZ
1,2,4-TRIMETHYLBENZENE C9H12 124Z 124MBENZ

2,2,3-TRIMETHYLBUTANE C7H16 223B 223MB

2,3,3-TRIMETHYL-1-BUTENE C7H14 TRTE TRIPTENE 233M1BTE
TRIMETHYLCHLOROSILANE C3H9ClSi TMECLSI
1-trans-3,5-TRIMETHYLCYCLOHEXANE C9H18 1T35TMCH
1,1,2-TRIMETHYLCYCLOPENTANE C8H16 112C 112MCP

1,1,3-TRIMETHYLCYCLOPENTANE C8H16 113C 113MCP

1-cis-2-cis-3-TRIMETHYLCYCLOPENTANE C8H16 CMCP 1C2C3 1C2C3MCP
1-cis-2-cis-4-TRIMETHYLCYCLOPENTANE C8H16 CCCP 1C2C4 1C2C4MCP
1-cis-2-trans-3-TRIMETHYLCYCLOPENTANE C8H16 CTCP 1C2T3 1C2T3MCP
1-cis-2-trans-4-TRIMETHYLCYCLOPENTANE C8H16 CT4C 1C2T4 1C2T4MCP

1-trans-2-cis-3-TRIMETHYLCYCLOPENTANE C8H16 TCCP 1T2C3MCP

1-trans-2-cis-4-TRIMETHYLCYCLOPENTANE C8H16 TC4C 1T2C4MCP
3,3,5-TRIMETHYLHEPTANE C10H22 TMHP 335MHP
2,2,4-TRIMETHYLHEXANE C9H20 224H 224MHX
2,2,5-TRIMETHYLHEXANE C9H20 225H 225MHX

2,3,3-TRIMETHYLHEXANE C9H20 233H 233MHX

2,3,5-TRIMETHYLHEXANE C9H20 235H 235MHX
2,4,4-TRIMETHYLHEXANE C9H20 244H 244MHX
3,3,4-TRIMETHYLHEXANE C9H20 334H 334MHX
1,2,3-TRIMETHYLINDENE C12H14 123TMIND

TRIMETHYLOLPROPANE C6H14O3 TMLPROP HXGLYCRL

2,2,3-TRIMETHYLPENTANE C8H18 223P 223MP
2,2,4-TRIMETHYLPENTANE C8H18 224P 224MPN ISOOCTAN
2,3,3-TRIMETHYLPENTANE C8H18 233P 233MPN
2,3,4-TRIMETHYLPENTANE C8H18 234P 234MP

Component Data Input Manual I-4-39

 Component Name Formula Library Name
2,2,4-TRIMETHYL-1,3-PENTANEDIOL C8H18O2 TMPDGLYC
2,4,4-TRIMETHYL-1-PENTENE C8H16 244TM1P
2,4,4-TRIMETHYL-2-PENTENE C8H16 244TM2P
2,4,6-TRIMETHYLPYRIDINE C8H11N 246COL
1,3,5-TRINITROBENZENE C6H3N3O6 135TNBZ

2,4,6-TRINITROTOLUENE C7H5N3O6 TNT

TRIOXANE C3H6O3 TRIOXANE TRIOXIN
TRIPHENYL PHOSPHATE C18H15O4P TPHPHOS
1,1,2-TRIPHENYLETHANE C20H18 TPHET
TRIPHENYLETHYLENE C20H16 TRIPHET

TRIPHENYLMETHANE C19H16 TRIPHM

TRIPHENYLPHOSPHINE C18H15P TPHPHSPN
TRIPHENYLPHOSPHINE OXIDE C18H15OP TPHPHOX
TRIPROPYLAMINE C9H21N TRPAMINE
TRIPROPYLENE GLYCOL C9H20O4 TPG

TRIPROPYLENEGLYCOL MONOMETHYL ETHER C10H22O4 TPGME

TRISODIUM PHOSPHATE Na3O4P TNAPHOS
1-UNDECANAL C11H22O C11ALD
n-UNDECANE C11H24 UNDC UNDECANE NC11
UNDECANOIC ACID C11H22O2 C11ACID UNDCNOIC

1-UNDECANOL C11H24O UNDECNOL

1-UNDECENE C11H22 UND1 1UNDECEN
UNDECYL MERCAPTAN C11H24S C11SH
UNDECYLAMINE C11H25N C11AMINE
n-UNDECYLBENZENE C17H28 C11BZ

URANIUM HEXAFLUORIDE F6U UF6

UREA CH4N2O UREA
VALERALDEHYDE C5H10O VALH VLRALD VALRALD
VALERIC ACID C5H10O2 HVAL HOVA VALRIC VALRACID
gamma-VALEROLACTONE C5H8O2 GAMVLAC

VALERONITRILE C5H9N VALNITRL

VANADIUM V VANADIUM
VANADIUM OXYTRICHLORIDE Cl3OV VOCL3
VANADIUM TETRACHLORIDE Cl4V VCL4
VANILLIN C8H8O3 VANILLIN

VINYL ACETATE C4H6O2 VACT VACTAT VA

VINYL BROMIDE C2H3Br VINYLBR
VINYL CHLORIDE C2H3Cl VCL VINYLCL VCM
VINYL FLUORIDE C2H3F VFL C2H3F VFLUORID
VINYL FORMATE C3H4O2 VFOR VFORMAT VFO

VINYL PROPIONATE C5H8O2 VPROPNAT VPNAT

VINYLACETONITRILE C4H5N ALCN ALLCND ALCYANID
VINYLACETYLENE C4H4 VAC VACETYLN
VINYLCYCLOHEXENE C8H12 VCHE VCHXEN
VINYLNORBORNENE C9H12 VINORBOR

I-4-40 Pure Component Library — Sorted Alphabetically

 Component Name Formula Library Name
WATER H2O H2O WATER H20
XENON Xe XE XENON
m-XYLENE C8H10 MXYL MXYLENE
o-XYLENE C8H10 OXYL OXYLENE
p-XYLENE C8H10 PXYL PXYLENE

2,3-XYLENOL C8H10O 23XC 23XYLNOL 23XYLNAC

2,4-XYLENOL C8H10O 24XC 24XYLNOL 24XYLNAC
2,5-XYLENOL C8H10O 25XC 25XYLNOL 25XYLNAC
2,6-XYLENOL C8H10O 26XC 26XYLNOL 26XYLNAC
3,4-XYLENOL C8H10O 34XC 34XYLNOL 34XYLNAC

3,5-XYLENOL C8H10O 35XC 35XYLNOL 35XYLNAC

ZINC Zn ZINC
ZINC OXIDE OZn ZNO
ZINC SULFATE O4SZn ZNSO4

Component Data Input Manual I-4-41

I-4-42 Pure Component Library — Sorted Alphabetically
 Chapter 5
Pure Component Library —
Sorted by Formula

Master List - Sorted by Formula

Component Name Formula Library Name
SILVER Ag SILVER
ALUMINUM Al AL ALUMINM
ALUMINUM TRIBROMIDE AlBr3 ALBR3
ALUMINUM CHLORIDE AlCl3 ALCL3
ALUMINUM HYDROXIDE AlH3O3 ALHYDRO

ALUMINUM PHOSPHATE (ORTHO) AlO4P ALPO4

ALUMINUM OXIDE Al2O3 ALOXIDE
ALUMINUM SULFATE Al2O12S3 ALSULFAT
ARGON Ar AR ARGON A
ARSENIC As ARSENIC

ARSENIC TRIOXIDE As2O3 ASTO

ARSINE AsH3 ARSINE
BERYLLIUM Be BERYL
BORON TRICHLORIDE BCl3 BCL3 BORNTRCL
BORON TRIFLUORIDE BF3 BF3

BORIC ACID BH3O3 BORICACD

BISMUTH Bi BISMUTH
SODIUM PERBORATE BNaO3 NAPBORAT
DIBORANE B2H6 B2H6 DIBORAN
BORAX B4H20Na2O17 BORAX

Component Data Input Manual I-5-1

 Component Name Formula Library Name
POTASSIUM BROMIDE BrK KBR
SODIUM BROMIDE BrNa NABR
BROMINE Br2 BR2 BROMINE
CARBON C CARBON
BARIUM CARBONATE CBaO3 BACO3

BROMOCHLORODIFLUOROMETHANE CBrClF2 R12B1 BCF2M HAL1211 BRCLF2C1

BROMOTRICHLOROMETHANE CBrCl3 BRTRICLM
BROMOTRIFLUOROMETHANE CBrF3 TFBR R13B1 H1301 CF3BR
DIBROMODIFLUOROMETHANE CBr2F2 12B2 CBR2F2 DBDFM
CALCIUM CARBONATE CCaO3 CACO3

CHLOROTRIFLUOROMETHANE CClF3 R13 F13 CLTFMTHN CCLF3

CYANOGEN CHLORIDE CClN CNCL CYANOCL
DICHLORODIFLUOROMETHANE CCl2F2 R12 F12 DCLDFMTH CCL2F2
PHOSGENE CCl2O PHOS CCL2O PHOSGENE
TRICHLOROFLUOROMETHANE CCl3F R11 CCL3F TCLFMTHN TCFM

CARBON TETRACHLORIDE CCl4 CCL4 R10 F10 CARBNTET

DEUTEROMETHANE CD4 CD4 DMETHANE
CARBONYL FLUORIDE CF2O CF2O CRBNYLFL
CARBON TETRAFLUORIDE CF4 R14 F14 CF4 CARTETF
TRIBROMOMETHANE CHBr3 BROMFORM

CHLORODIFLUOROMETHANE CHClF2 R22 F22 CLDFMTHN I22

DICHLOROFLUOROMETHANE CHCl2F R21 CL2F DCLFMTHM CHCL2F
CHLOROFORM CHCl3 CLFR CHCL3 CHLOROFM
TRIFLUOROMETHANE CHF3 R23 CHF3 FLFORM FREON23
HYDROGEN CYANIDE CHN HCN HYCYANID

SODIUM FORMATE CHNaO2 NAFORM

SODIUM BICARBONATE CHNaO3 NAHCO3
BROMOCHLOROMETHANE CH2BrCl BRCLM
DIBROMOMETHANE CH2Br2 DBRM DBRMETHN
DICHLOROMETHANE CH2Cl2 CL2M DCLMETHN

CHLOROFLUOROMETHANE CH2ClF R31, F31

DIFLUOROMETHANE CH2F2 DIFM
DIIODOMETHANE CH2I2 DIIM DIIMETHN CH2I2
FORMALDEHYDE CH2O FOH FRALD FORMALD
FORMIC ACID CH2O2 HFOR FORMIC FORMACID HCOOH

I-5-2 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
METHYL BROMIDE CH3Br MEBR CH3BR MBROMID
METHYL CHLORIDE CH3Cl MECL CH3CL CLMETHN
METHYL TRICHLOROSILANE CH3Cl3Si METCLSI
METHYL FLUORIDE CH3F MEFL R41 MFLUORID CH3F
METHYL IODIDE CH3I CH3I METHIOD IMETHAN

FORMAMIDE CH3NO FRMD FRMAMD FORMAMID

NITROMETHANE CH3NO2 NTRM CH3NO2 NOMETHAN
METHANE CH4 METHANE CH4 METH C1
METHYL DICHLOROSILANE CH4Cl2Si MEDCLSI
UREA CH4N2O UREA

THIOUREA CH4N2S THIOUREA

METHANOL CH4O METHANOL MA MEOH METHALC
METHANESULFONIC ACID CH4O3S MESULON
METHYL MERCAPTAN CH4S CH4S MMRCAPTN METHIOL MMCAPT
METHYL CHLOROSILANE CH5ClSi MECLSI

METHYLAMINE CH5N MAMN MAMINE

METHYL SILANE CH6Si MESIL
POTASSIUM CARBONATE CK2O3 K2CO3
SODIUM CYANIDE CNNa NACN
TETRANITROMETHANE CN4O8 TETNITME

SODIUM CARBONATE CNa2O3 NA2CO3

CARBON MONOXIDE CO CO CRBMOXD C0
CARBONYL SULFIDE COS COS CRBLSULF
CARBON DIOXIDE CO2 CO2 CRBDIOXD C02
CARBON DISULFIDE CS2 CS2 CRBDSULF

SILICON CARBIDE CSi SILCARB

BROMOTRIFLUOROETHYLENE C2BrF3 BRTFETE CBRF3
1,2-DIBROMOCHLOROTRIFLUOROETHANE C2Br2ClF3 DBCLTRFE
1,2-DIBROMOTETRAFLUOROETHANE C2Br2F4 R114B2 F114B2 12DBRTFE
CHLOROTRIFLUOROETHYLENE C2ClF3 CLTFETE C2CLF3

CHLOROPENTAFLUOROETHANE C2ClF5 R115 F115 CLF5 CLONFETH

1,1-DICHLOROTETRAFLUOROETHANE C2Cl2F4 11TF CL2C2F4 11CLTFET
1,2-DICHLOROTETRAFLUOROETHANE C2Cl2F4 R114 12CLETFET C2CL2F4 I114
1,1,2-TRICHLOROTRIFLUOROETHANE C2Cl3F3 R113 TCTF FREON113 UCON113
TETRACHLOROETHYLENE C2Cl4 PCEE C2CL4 TECLETHE
1,1,2,2-TETRACHLORODIFLUOROETHANE C2Cl4F2 R112 C2CL4F2 TCLDFETH TCDF

Component Data Input Manual I-5-3

 Component Name Formula Library Name
1,1,1,2-TETRACHLORODIFLUOROETHANE C2Cl4F2 1112TCDF
TRICHLOROACETYL CHLORIDE C2Cl4O TCLACTCL
HEXACHLOROETHANE C2Cl6 PCET C2CL6 HXCLETHN
TETRAFLUOROETHYLENE C2F4 C2F4 PFETHENE PFEE
HEXAFLUOROETHANE C2F6 R116 F116 PFETHANE C2F6

HALOTHANE C2HBrClF3 HALO HALOTHAN

2-CHLORO-1,1-DIFLUOROETHYLENE C2HClF2 2CL11DFE C2HCLF2
1,1-DICHLORO-2,2,2-TRIFLUOROETHANE C2HCl2F3 11DCLTFE
1,2-DICHLORO-1,1,2-TRIFLUOROETHANE C2HCl2F3 HFC123A
2-CHLORO-1,1,1,2-TETRAFLUOROETHANE C2HClF4 HFC124

TRICHLOROETHYLENE C2HCl3 TCEE C2HCL3 TCLETHLN

DICHLOROACETYL CHLORIDE C2HCl3O DCLACTCL
TRICHLOROACETALDEHYDE C2HCl3O CLAC C2HCL3O CHLORAL
TRICHLOROACETIC ACID C2HCl3O2 TCLACETI
PENTACHLOROETHANE C2HCl5 PNCE C2HCL5 PNCLETHN

TRIFLUOROACETIC ACID C2HF3O2 TFAC F3ACETIC TRFACTAC

PENTAFLUOROETHANE C2HF5 PENTFLET
ACETYLENE C2H2 ACTL ACETYLN ETHYNE C2H2
1,1,2,2-TETRABROMOETHANE C2H2Br4 1122TBRE
1-CHLORO-2,2,2-TRIFLUOROETHANE C2H2ClF3 CLTRFETH

trans-1,2-DICHLOROETHYLENE C2H2Cl2 12TE 12DCLETT

1,1-DICHLOROETHYLENE C2H2Cl2 11CE 11DCLETE
cis-1,2-DICHLOROETHYLENE C2H2Cl2 CE12 12DCLETC
CHLOROACETYL CHLORIDE C2H2Cl2O CLACCL
DICHLOROACETALDEHYDE C2H2Cl2O DCLACEAL

DICHLOROACETIC ACID C2H2Cl2O2 DCLACETA C2H2CL4 1112CLET

1,1,1-TRICHLOROFLUOROETHANE C2H2Cl3F TCLFETH H2C2CL4 1122CLET
1,1,1,2-TETRACHLOROETHANE C2H2Cl4 TECE CH2F2 11DFLETE F150
1,1,2,2-TETRACHLOROETHANE C2H2Cl4 ETEC
1,1-DIFLUOROETHYLENE C2H2F2 G150

1,1,1,2-TETRAFLUOROETHANE C2H2F4 TFETH

1,1,2,2-TETRAFLUOROETHANE C2H2F4 R134
KETENE C2H2O KETN KETENE
GLYOXAL C2H2O2 GLXL GLYXAL GLYOXAL
OXALIC ACID C2H2O4 OXALICAC

I-5-4 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
VINYL BROMIDE C2H3Br VINYLBR
1,1,2-TRIBROMOETHANE C2H3Br3 112TRBRE
VINYL CHLORIDE C2H3Cl VCL VINYLCL VCM
1-CHLORO-1,1-DIFLUOROETHANE C2H3ClF2 CFFE R142B C2H3CLF2 CLDFET
1,1-DICHLORO-1-FLUOROETHANE C2H3Cl2F R141B

ACETYL CHLORIDE C2H3ClO ACCL C2H3CLO ACTLCHLR

CHLOROACETALDEHYDE C2H3ClO CLACETAL
CHLOROACETIC ACID C2H3ClO2 CLACETIC
METHYL CHLOROFORMATE C2H3ClO2 MECLFORM
1,1,2-TRICHLOROETHANE C2H3Cl3 TCLE H3C2CL3 112TCLET

1,1,1-TRICHLOROETHANE C2H3Cl3 1TCE CL3C2H3 111TCLET

VINYL FLUORIDE C2H3F VFL C2H3F VFLUORID
1,1,1-TRIFLUOROETHANE C2H3F3 R143 TFET 111FETHN C2H3F3
POTASSIUM ACETATE C2H3KO2 KACETATE
ACETONITRILE C2H3N ACEN ACETNTRL CH3CN
HYDROXYACETONITRILE C2H3NO GLYCNITR
METHYL ISOCYANATE C2H3NO MICT CH3NCO MISOCYNT
ETHYLENE C2H4 ETLN ETHYLENE ETHENE
1,2-DIBROMOETHANE C2H4Br2 EDBR 12DBRE C2H4BR2
1,1-DIBROMOETHANE C2H4Br2 11DBRME

1,1-DICHLOROETHANE C2H4Cl2 11C2 11DCLETH

1,2-DICHLOROETHANE C2H4Cl2 12CE EDC 12DCLETH
BIS(CHLOROMETHYL)ETHER C2H4Cl2O BISCLETR
1,2-DIFLUOROETHANE C2H4F2 12DFETHN
1,1-DIFLUOROETHANE C2H4F2 11F2 G152A R152A 11DFETHN
AMINOACETONITRILE C2H4N2 CYMEAM

ETHYLENE GLYCOL DINITRATE C2H4N2O6 EGDNIT

DICYANDIAMIDE C2H4N4 DCYANAM
ACETALDEHYDE C2H4O ACH ACTALD ACETALD
ETHYLENE OXIDE C2H4O EO EOXIDE ETOX
ACETIC ACID C2H4O2 HAC ACETIC ACETACID HOAC

METHYL FORMATE C2H4O2 MFOR MEOFO MFORMAT

THIOGLYCOLIC ACID C2H4O2S THIOHOAC
PERACETIC ACID C2H4O3 HPER HOPERAC PERACID
GLYCOLIC ACID C2H4O3 GLYCOLAC
THIACYCLOPROPANE C2H4S THIIRANE

Component Data Input Manual I-5-5

 Component Name Formula Library Name
BROMOETHANE C2H5Br ETBR C2H5BR EBROMID
ETHYL CHLORIDE C2H5Cl CLE CLETHANE
2-CHLOROETHANOL C2H5ClO CLEA CLETOH
CHLOROMETHYL METHYL ETHER C2H5ClO CMME
ETHYL FLUORIDE C2H5F ETFL EFLUORID

ETHYL IODIDE C2H5I EIOD

ETHYLENEIMINE C2H5N ENIM ETHNIMIN
N-METHYLFORMAMIDE C2H5NO NMF
ACETAMIDE C2H5NO ACTAMIDE
NITROETHANE C2H5NO2 NTRETH

GLYCINE C2H5NO2 GLYCINE

ETHANE C2H6 ETHANE ETHN C2
DIMETHYLALUMINUM CHLORIDE C2H6AlCl DMEALCL
DIMETHYLDICHLOROSILANE C2H6Cl2Si DMDCLSI
ETHANOL C2H6O ETHANOL ETOH EA EHXAALC

DIMETHYL ETHER C2H6O DME DMETHER ME

DIMETHYL SULFOXIDE C2H6OS DMSO
2-MERCAPTOETHANOL C2H6OS 2MERETOH
ETHYLENE GLYCOL C2H6O2 EG ETLNGLYC DOWTSR1
DIMETHYL SULFATE C2H6O4S DMESULF

ETHYL MERCAPTAN C2H6S ETSH ETHIOL EMCAPT

DIMETHYL SULFIDE C2H6S DMS C2H6S DMSULFID
DIMETHYL DISULFIDE C2H6S2 DMDS DMDIS DMDSULF
1,2-ETHANEDITHIOL C2H6S2 12EDTHIO
ETHYLAMINE C2H7N EAMN EAMINE

DIMETHYLAMINE C2H7N DMAM DMAMIN DMAMINE

MONOETHANOLAMINE C2H7NO MEA ETNLAMIN DMEA MEAH
AMMONIUM ACETATE C2H7NO2 AMACET
ETHYLENEDIAMINE C2H8N2 ENDM ETLNDAM ETLDAMIN
AMMONIUM OXALATE C2H8N2O4 AMOXALT

1,2-ETHANE DIPHOSPHONIC ACID C2H8O6P2 DC2DPHAC

DIMETHYL SILANE C2H8Si DMESI
CYANOGEN C2N2 CNCN CYANOGEN
1,3-DICHLOROHEXAFLUOROPROPANE C3Cl2F6 R216CA
CYANURIC CHLORIDE C3Cl3N3 CYANURCL

I-5-6 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
HEXAFLUOROPROPYLENE C3F6 C3F6 PFPRLN
HEXAFLUOROACETONE C3F6O PFDMK C3F6O
OCTAFLUOROPROPANE C3F8 PFC3 PFPROPAN
MALONONITRILE C3H2N2 MALONTRL
PROPARGYL CHLORIDE C3H3Cl PPARCL

1,1,1,2,2-PENTAFLUOROPROPANE C3H3F5 R245

ACRYLONITRILE C3H3N ACRN ACRYNTRL
OXAZOLE C3H3NO OAZL OXAZOL OXAZOLE
THIAZOLE C3H3NS THIA THIAZL THIAZOLE
METHYLACETYLENE C3H4 PRPY PROPYNE MACETYLN
PROPADIENE C3H4 ALEN ALLENE PROPDIEN

2,3-DICHLOROPROPENE C3H4Cl2 23PE

1,3-DICHLOROPROPENE C3H4Cl2 13PE 13CLPE 13DCLPRE
PROPARGYL ALCOHOL C3H4O PRPGLALC
ACROLEIN C3H4O ACRH ACROLN ACROLEIN
VINYL FORMATE C3H4O2 VFOR VFORMAT VFO

ACRYLIC ACID C3H4O2 HACR ACRYLIC ACRLACID ACRA

beta-PROPIOLACTONE C3H4O2 PRLC BPRPLCTN
ETHYLENE CARBONATE C3H4O3 ETLNCARB 13DIO2ON
PYRUVIC ACID C3H4O3 PYRUVIC
MALONIC ACID C3H4O4 MALONIC

3-CHLOROPROPENE C3H5Cl ACL ALLYLCL

2-CHLOROPROPENE C3H5Cl 2CPE 2CLPRPEN
alpha-EPICHLOROHYDRIN C3H5ClO EPCH 1CL23EPP
ETHYL CHLOROFORMATE C3H5ClO2 ETCLFORM
METHYL CHLOROACETATE C3H5ClO2 MCLA MECLACET

1,2,3-TRICHLOROPROPANE C3H5Cl3 TCPR C3H5CL3 123CLPRP

PROPIONITRILE C3H5N PRNT PRPNITRL
LACTONITRILE C3H5NO LCNL LACNITRL
HYDRACRYLONITRILE C3H5NO HYAN HYDACRNI
ACRYLAMIDE C3H5NO ACRYAMDI 2PROAMD

NITROGLYCERINE C3H5N3O9 NITRGLYC

CYCLOPROPANE C3H6 CYPR CYPROPAN CYC3
PROPYLENE C3H6 PRLN PROPYLEN PRPYLN PROPENE
1,1-DICHLOROPROPANE C3H6Cl2 11PR
1,3-DICHLOROPROPANE C3H6Cl2 13PR

Component Data Input Manual I-5-7

 Component Name Formula Library Name
1,2-DICHLOROPROPANE C3H6Cl2 12PR 12CLPR 12DCLPRP
2,3-DICHLOROPROPYL ALCOHOL C3H6Cl2O CLPA 23CLPA 23CLPALC
MELAMINE C3H6N6 MELAMINE
1,2-PROPYLENE OXIDE C3H6O PO PROXID PRO
ACETONE C3H6O DMK ACETONE

METHYL VINYL ETHER C3H6O VME VMETHER

ALLYL ALCOHOL C3H6O AA ALLYLALC
n-PROPIONALDEHYDE C3H6O PRH PRPALD PROPALD
1,3-PROPYLENE OXIDE C3H6O 13PO 13PROXID OXETANE TRMEOXID
METHYL ACETATE C3H6O2 MEAC MACTAT

ETHYL FORMATE C3H6O2 ETFO EFORMAT

PROPIONIC ACID C3H6O2 HPRP PRPIONIC PROPACID HOPR
ACETOL C3H6O2 ACETOL
2,3-EPOXY-1-PROPANOL C3H6O2 GLYCIDE
3-MERCAPTOPROPIONIC ACID C3H6O2S MERPRO

DIMETHYL CARBONATE C3H6O3 DMCARB

TRIOXANE C3H6O3 TRIOXANE TRIOXIN
LACTIC ACID C3H6O3 HLAC HOLAC LACTIC LACACID
METHOXYACETIC ACID C3H6O3 METOXYAC
2-BROMOPROPANE C3H7Br 2BRPRPAN
1-BROMOPROPANE C3H7Br 1BRPRPAN
n-PROPYL CHLORIDE C3H7Cl 1CLP 1CLPRP
ISOPROPYL CHLORIDE C3H7Cl 2CLP 2CLPRP
n-PROPYL IODIDE C3H7I 1IPRPAN

ISOPROPYL IODIDE C3H7I 2IPRPAN

PROPYLENEIMINE C3H7N PROPINM
ALLYLAMINE C3H7N ALLAMINE
N-METHYLACETAMIDE C3H7NO NMAMIDE
N,N-DIMETHYLFORMAMIDE C3H7NO DMF DMFAMID

2-NITROPROPANE C3H7NO2 2NIP C3H7NO2 2NOPRPAN

1-NITROPROPANE C3H7NO2 1NTRPR
PROPANE C3H8 PROPANE PROP C3
n-PROPANOL C3H8O PROPANOL NPRA PRPLALC PROH
METHYL ETHYL ETHER C3H8O MEE MEETHER

ISOPROPANOL C3H8O IPA IPROPNOL 2PROPNOL IPRPALC

METHYLAL C3H8O2 DMMN METHYLAL DMXMETH
1,2-PROPYLENE GLYCOL C3H8O2 12PG PG N 12PROPDI
1,3-PROPYLENE GLYCOL C3H8O2 13PG 13PRDIOL PRPLNGLY
2-METHOXYETHANOL C3H8O2 MXEA 2MXEA
2MXETHNL

I-5-8 Pure Component Library — Sorted by Formula

Component Name Formula Library Name

GLYCEROL C3H8O3 GLOL GLYCEROL GLYCERIN

2-PROPANETHIOL C3H8S PR1THIOL
n-PROPYLMERCAPTAN C3H8S PR2THIOL
METHYL ETHYL SULFIDE C3H8S MESD MESULFID
TRIMETHYLALUMINUM C3H9Al TMALUM

TRIMETHYLGALLIUM C3H9Ga TMGALL

TRIMETHYLCHLOROSILANE C3H9ClSi TMECLSI
ISOPROPYLAMINE C3H9N IPAM IPRAMIN IPRAMINE
TRIMETHYLAMINE C3H9N TMAM TMAMIN TRIMAMIN
n-PROPYLAMINE C3H9N NPAM PRAMIN PRAMINE

METHYL ETHANOLAMINE C3H9NO MEETAM

1-AMINO-2-PROPANOL C3H9NO IPAA 1AM2PRP
3-AMINO-1-PROPANOL C3H9NO PRAA NPRAAM 3AM1PRP
TRIMETHYL PHOSPHATE C3H9O4P TMEPHOS
1,2-PROPANEDIAMINE C3H10N2 12PRODAM

TRIMETHYL SILANE C3H10Si TMESI

1,2-DICHLOROHEXAFLUOROCYCLOBUTANE C4Cl2F6 12DCHFCB
TETRACHLOROTHIOPHENE C4Cl4S TCLTHIO
HEXACHLORO-1,3-BUTADIENE C4Cl6 PCBD C4CL6 HXCL13BD
OCTAFLUOROCYCLOBUTANE C4F8 R318 C318 PFCYBUTN

OCTAFLUORO-2-BUTENE C4F8 OFC4 PFBUTEN

DECAFLUOROBUTANE C4F10 PFC4 PFBUTAN DFBUTAN
MALEIC ANHYDRIDE C4H2O3 MANH MALEANHD MANHYD
VINYLACETYLENE C4H4 VAC VACETYLN
2,3-DICHLORO-1,3-BUTADIENE C4H4Cl2 23CD 23DCL13B

SUCCINONITRILE C4H4N2 C4NT ETCYANID SUCCINIT

FURAN C4H4O FRAN FURAN
DIKETENE C4H4O2 DIKT DIKETENE
SUCCINIC ANHYDRIDE C4H4O3 SUCAND C4DOAND
MALEIC ACID C4H4O4 HOMA MALEACID MALEIC

FUMARIC ACID C4H4O4 HOFU FUMACID FUMARIC

THIOPHENE C4H4S THIO C4H4S THIOPHEN
1-CHLORO-1,3-BUTADIENE C4H5Cl CLBD 1CLBD 1CL13BD
CHLOROPRENE C4H5Cl 2BD 2CLBD 2CL13BD
2,3,4-TRICHLOROBUTENE-1 C4H5Cl3 TCBE C4H5CL3 234TCLB1

Component Data Input Manual I-5-9

 Component Name Formula Library Name
VINYLACETONITRILE C4H5N ALCN ALLCND ALCYANID
trans-CROTONITRILE C4H5N CRTN TCRONTRL
METHACRYLONITRILE C4H5N MACRLNIT
cis-CROTONITRILE C4H5N CCTRN
PYRROLE C4H5N PYRR PYRROLE

2,2’-IMINOBIS-ACETONITRILE C4H5N3 DENITRAM

ACROLEIN CYANOHYDRIN C4H5NO CRCN ACRLCN ACROLNCN
METHYL CYANOACETATE C4H5NO2 MECYAC
DIMETHYLACETYLENE C4H6 BTY2 DMACETLN 2BUTYNE
1,2-BUTADIENE C4H6 12BD 12BUTD

1,3-BUTADIENE C4H6 13BD 13BUTD BIVINYL

ETHYLACETYLENE C4H6 BTY1 EACETYLN 1BUTYNE
3,4-DICHLORO-1-BUTENE C4H6Cl2 34CE 34DCLBE1
1,3-DICHLORO-trans-2-BUTENE C4H6Cl2 13CT 13DCLBET
1,4-DICHLORO-trans-2-BUTENE C4H6Cl2 14CT 14DCLBET

1,4-DICHLORO-cis-2-BUTENE C4H6Cl2 14CC

2,5-DIHYDROFURAN C4H6O 25DHYFUR
trans-CROTONALDEHYDE C4H6O CRTA CRTALD CROTALD
METHACROLEIN C4H6O MACR MACRLN MACROLN
DIVINYL ETHER C4H6O VNET VINETH VIETHER

gamma-BUTYROLACTONE C4H6O2 GBLAC GBUTRLAC

2-BUTYNE-1,4-DIOL C4H6O2 2BTYDIO
METHACRYLIC ACID C4H6O2 HOME MEACRIC
VINYL ACETATE C4H6O2 VACT VACTAT VA
trans-CROTONIC ACID C4H6O2 HOTC TCROTIC 2BUTEIC
cis-CROTONIC ACID C4H6O2 HOCC CCROTIC
METHYL ACRYLATE C4H6O2 MACA MEACA MACRYLAT
PROPYLENE CARBONATE C4H6O3 PROPCARB
SULFOLENE C4H6O2S SULFLENE
ACETIC ANHYDRIDE C4H6O3 AC2O ACETANHD

PROPYLENE CARBONATE C4H6O3 PROPCARB

DIMETHYL OXALATE C4H6O4 DMOT DMOXLAT
SUCCINIC ACID C4H6O4 HSUC SUCCINIC SUCCNAC HOSC
MALIC ACID C4H6O5 MALIC
DIGLYCOLIC ACID C4H6O5 DIGLYCOL

TARTARIC ACID C4H6O6 TARTARIC

3-CHLOROBUTENE-1 C4H7Cl 3BE1 3CLBUTE1
1-CHLOROBUTENE-2(CIS) C4H7Cl 1BEC 1CLB2CIS
ETHYLCHLOROACETATE C4H7ClO2 ETCLACET
DIMETHYLCHLOROSILANE C2H7ClSi DMCLSI

I-5-10 Pure Component Library — Sorted by Formula

Component Name Formula Library Name

ISOBUTYRONITRILE C4H7N 2MPRNIT

n-BUTYRONITRILE C4H7N BUTR BNITRILE
2-PYRROLIDONE C4H7NO 2PYRO LACTAM
2-METHACRYLAMIDE C4H7NO 2MEAMIDE
ACETONE CYANOHYDRIN C4H7NO ACCN ACTONCN

3-METHOXYPROPIONITRILE C4H7NO 3MOXYNIT

1-BUTENE C4H8 BUT1 1BUTENE
METHYLCYCLOPROPANE C4H8 MCYP MCYPRPAN
CYCLOBUTANE C4H8 CYBU CYCBUTAN
cis-2-BUTENE C4H8 BTC2 C2BUTENE

ISOBUTENE C4H8 IBTE ISOBUTEN IBUTENE

trans-2-BUTENE C4H8 BTT2 T2BUTENE
2,3-DICHLOROBUTANE C4H8Cl2 23CB 23DCLBN
1,2-DICHLOROBUTANE C4H8Cl2 12CB 12DCLBN
1,4-DICHLOROBUTANE C4H8Cl2 14CB 14DCLBN

n-BUTYRALDEHYDE C4H8O BALD BUTRALD BUH

ETHYL VINYL ETHER C4H8O VEE VEETHER
1,2-EPOXYBUTANE C4H8O 1BTO 12EPC4
TETRAHYDROFURAN C4H8O THF TEHFURAN
ISOBUTYRALDEHYDE C4H8O IBUH IBALD IBUTALD

METHYL ETHYL KETONE C4H8O MEK 2BUTANON

n-BUTYRIC ACID C4H8O2 HBTR BUTYRIC BUTRACID HOBU
cis-2-BUTENE-1,4-DIOL C4H8O2 C2BTDIOL CC4DI
ACETALDOL C4H8O2 ACETALDL TC4DI
trans-2-BUTENE-1,4-DIOL C4H8O2 T2BTDIOL
ETHYL ACETATE C4H8O2 EOAC ETOAC EACTAT
ISOBUTYRIC ACID C4H8O2 HIBU IBUTYRIC IBUTACID HOIBUT
METHYL PROPIONATE C4H8O2 MOPR MEOPR MPRPNAT
n-PROPYL FORMATE C4H8O2 PRFO PROFO PRFORMAT
1,4-DIOXANE C4H8O2 DOXN 14DIOXAN

1,3-DIOXANE C4H8O2 13DIOXAN

4-HYDROXYBUTYRALDEHYDE C4H8O2 GMOXBALD
3-HYDROXY-2-METHYL PROPIONALDEHYDE C4H8O2 BHISBALD
SULFOLANE C4H8O2S SULFOLAN SULFLN
METHYL LACTATE C4H8O3 MLACTATE

Component Data Input Manual I-5-11

 Component Name Formula Library Name
TETRAHYDROTHIOPHENE C4H8S THTHIOPH
1-BROMOBUTANE C4H9Br 1BRBUTAN
2-BROMOBUTANE C4H9Br 2BRBUTAN
tert-BUTYL CHLORIDE C4H9Cl TBCL TERBUCL
sec-BUTYL CHLORIDE C4H9Cl 2CLB 2CLBUTAN

n-BUTYL CHLORIDE C4H9Cl 1CLB 1CLBUTAN

ISOBUTYL CHLORIDE C4H9Cl ISOBUTCL
1-IODOBUTANE C4H9I 1IBUTAN
2-IODOBUTANE C4H9I 2IBUTAN
PYRROLIDINE C4H9N PYRO PYROLIDN

N,N-DIMETHYLACETAMIDE C4H9NO DIMA NNDMA MORPHOLN MORPH

MORPHOLINE C4H9NO MRPN MRPHLN
1-NITROBUTANE C4H9NO2 1NTRBU
n-BUTANE C4H10 BUTANE BUTN NC4 NBUTANE
ISOBUTANE C4H10 IC4 ISOBUTAN IBUTANE 2MPR

PIPERAZINE C4H10N2 PPAZ PIPRAZIN DETLNDIA

ISOBUTANOL C4H10O IBA IBUOH IBUTALC IBUTANOL
n-BUTANOL C4H10O NBA BUTANOL BUTLALC BUOH
METHYL PROPYL ETHER C4H10O MPE
METHYL ISOPROPYL ETHER C4H10O MIPE

DIETHYL ETHER C4H10O DEE EETHER ET2O

sec-BUTANOL C4H10O SBA SBUTANOL SBUTALC SBUOH
tert-BUTANOL C4H10O TBA TBUTANOL TBUTALC TBUOH
ETHYLTHIOETHANOL C4H10OS ETHIOET
DIMERCAPTOETHYL ETHER C4H10OS2 DMERETR

1,2-BUTANEDIOL C4H10O2 12BTD

1,3-BUTANEDIOL C4H10O2 13BTD
1,4-BUTANEDIOL C4H10O2 14BTD
2,3-BUTANEDIOL C4H10O2 23BTD
1,2-DIMETHOXYETHANE C4H10O2 DMEN EGDME 12DMXETH
2-ETHOXYETHANOL C4H10O2 EXEA 2EXETHNL CELSLV 2EXEALC
t-BUTYL HYDROPEROXIDE C4H10O2 TBUTHYPR
2-METHYL-1,3-PROPANEDIOL C4H10O2 2M13PD
PROPYLENE GLYCOL MONOMETHYL ETHER C4H10O2 PGMMETH
2-METHOXY PROPANOL-1 C4H10O2 MOXYPROH

THIODIGLYCOL C4H10O2S THDGLYCL

DIETHYLENE GLYCOL C4H10O3 DEG DEGLYCOL
DIETHYL SULFITE C4H10O3S DESULFIT
DIETHYL SULFATE C4H10O4S DETDSUFT
ISOBUTYL MERCAPTAN C4H10S IBSH

I-5-12 Pure Component Library — Sorted by Formula

Component Name Formula Library Name

tert-BUTYL MERCAPTAN C4H10S 2MPR2THL

DIETHYL SULFIDE C4H10S DES C4H10S DESULFID
n-BUTYL MERCAPTAN C4H10S BU1THIOL
sec-BUTYL MERCAPTAN C4H10S 2MPR1THL
METHYL-n-PROPYL SULFIDE C4H10S MPSULFD

DIETHYL DISULFIDE C4H10S2 DEDS DEDSULFD

tert-BUTYLAMINE C4H11N TBTAMINE
ISOBUTYLAMINE C4H11N IBAM IBAMIN IBAMINE
DIETHYLAMINE C4H11N DEAM DEAMIN DEAMN
n-BUTYLAMINE C4H11N BAMN BUAMIN

sec-BUTYLAMINE C4H11N SBTAMINE

N-METHYLPYRROLIDINE C4H11N NMPYRDIN
DIMETHYLETHANOLAMINE C4H11NO DMEETAM
2-AMINOETHOXYETHANOL C4H11NO2 DGA DIGLYCAM DDGA DGAH
DIETHANOLAMINE C4H11NO2 DEA DDEA DETHNLAM DEAH

1,4-AMINO-1-BUTANOL C4H12N2O AEEA AEEAM AEETHNLA

N-AMINOETHYL ETHANOLAMINE C4H12N2O AMETEA
DIMETHYLDIMETHOXYSILANE C4H12O2Si DMMOS
TETRAMETHYLSILANE C4H12Si TEMSILAN
DIETHYLENE TRIAMINE C4H13N3 DETM DETRAM DETLNTRA

HEXACHLOROCYCLOPENTADIENE C5Cl6 HXCLCPD

PERFLUOROPENTANE C5F12 PFPENTAN
2-CHLOROPYRIDINE C5H4ClN 2CLPYRD
FURFURAL C5H4O2 FALD FURAL FURFURAL 2FRALD
1-CYANOBUTADIENE C5H5N CNBD 1CNBUTD

PYRIDINE C5H5N PYRI PYRIDINE

CYCLOPENTADIENE C5H6 CD13 13CPD
2-METHYL-1-BUTENE-3-YNE C5H6 2M1B3YNE
1-PENTENE-4-YNE C5H6 1P4YNE
1-PENTENE-3-YNE C5H6 1P3YNE
GLUTARONITRILE C5H6N2 GLUTNTRL
FURFURYL ALCOHOL C5H6O2 2HMF FUROH
GLUTARIC ANHYDRIDE C5H6O3 GLUAN
CITRACONIC ACID C5H6O4 CITRONIC
ITACONIC ACID C5H6O4 ITACONIC

Component Data Input Manual I-5-13

 Component Name Formula Library Name
2-METHYLTHIOPHENE C5H6S 2MTHIO
3-METHYLTHIOPHENE C5H6S 3MTHIO
N-METHYLPYRROLE C5H7N NMPYROLE
ETHYL CYANOACETATE C5H7NO2 ETCYNAC
trans-1,3-PENTADIENE C5H8 TPND T13PND

2,3-PENTADIENE C5H8 23PD

1,2-PENTADIENE C5H8 12PD 12PNDIEN
1,4-PENTADIENE C5H8 14PD 14PNDIEN
1-PENTYNE C5H8 PTY1 1PENTYNE
3-METHYL-1-BUTYNE C5H8 3M1BTYNE

CYCLOPENTENE C5H8 CPE CYCPNTE

3-METHYL-1,2-BUTADIENE C5H8 M12B 3M12BD
ISOPRENE C5H8 IPRN ISOPRENE
cis-1,3-PENTADIENE C5H8 PPLN PIPRYLEN C13PND
2-PENTYNE C5H8 PTY2
MONOSODIUM GLUTAMATE C5H8NNaO4 MSG

PENTAERYTHRITOL TETRANITRATE C5H8N4O12 PETHTNTR

METHYL ISOPROPENYL KETONE C5H8O MIPP MIPPKET
ETHYLIDENE ACETONE C5H8O MPPK ETIDDMK
CYCLOPENTANONE C5H8O CPTN CYPNTNON
3-ETHYL ACROLEIN C5H8O 3ECR EACRLN 3EACROLN

ACETYLACETONE C5H8O2 ADMK ACTACTON

ETHYL ACRYLATE C5H8O2 EACR ETACA EACRLAT
ALLYL ACETATE C5H8O2 AACETAT
METHYL METHACRYLATE C5H8O2 MMAC MEMEACA MMACRLAT
VINYL PROPIONATE C5H8O2 VPROPNAT VPNAT

ISOPROPENYL ACETATE C5H8O2 IPPA IPRPOAC IPPACTAT

GLUTARALDEHYDE C5H8O2 GLUTALD
gamma-VALEROLACTONE C5H8O2 GAMVLAC
METHYL ACETOACETATE C5H8O3 MEACACT
LEVULINIC ACID C5H8O3 HLEV LEVULNIC LEVULAC HOLEV

2-HYDROXYETHYL ACRYLATE C5H8O3 2HYACRL

GLUTARIC ACID C5H8O4 HGLT GLUTARIC GLTRACID HOGLT
2-CHLORO-3-METHYLBUTENE-2 C5H9Cl 2C3M 2CL3MBT2
3-CHLORO-2-METHYLBUTENE-1 C5H9Cl 3C2M 3CL2MBT1
1,2,3-TRICHLORO-2-METHYLBUTANE C5H9Cl3 TCMB C5H9CL3 123CL2MB

I-5-14 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
VALERONITRILE C5H9N VALNITRL
n-BUTYL ISOCYANATE C5H9NO BUISOCY
N-METHYL-2-PYRROLIDONE C5H9NO NMP M2P 1M2PYRLD
L-GLUTAMIC ACID C5H9NO4 GLUTAMIC
N-METHYLTHIOPYRROLIDONE C5H9NS NMTHIOP

trans-2-PENTENE C5H10 PTT2 T2PENTEN

1-PENTENE C5H10 PNT1 1PENTENE
CYCLOPENTANE C5H10 CP CYPNTANE
2-METHYL-1-BUTENE C5H10 2BT1 2M1BUTEN
3-METHYL-1-BUTENE C5H10 3BT1 3M1BUTEN

2-METHYL-2-BUTENE C5H10 2BT2 2M2BUTEN

cis-2-PENTENE C5H10 PTC2 C2PENTEN
2,3-DICHLOROPENTANE C5H10Cl2 23PN 23CLPN 23DCLPNT
2,3-DICHLORO-2-METHYLBUTANE C5H10Cl2 232B 23DCL2MB
1,5-DICHLOROPENTANE C5H10Cl2 15DCLPN

SODIUM DIETHYLDITHIOCARBAMATE C5H10NNaS2 NADETCAR

VALERALDEHYDE C5H10O VALH VLRALD VALRALD
TETRAHYDROPYRAN C5H10O THDPYRAN
CYCLOPENTANOL C5H10O CYPNTNOL
DIETHYL KETONE C5H10O DEK DEKETONE

METHYL ISOPROPYL KETONE C5H10O MIPK MIPKETON

2-PENTANONE C5H10O MPK 2PNTANON
ETHYL ALLYL ETHER C5H10O EALLE
sec-BUTYLFORMATE C5H10O2 SBFORMAT
tert-BUTYLFORMATE C5H10O2 TBFORMAT

ETHYL PROPIONATE C5H10O2 EPRT ETOPR EPRPNAT

TETRAHYDROFURFURYL ALCOHOL C5H10O2 THFA TEHFALC
METHYL ISOBUTYRATE C5H10O2 MIBT MEIBU MIBTRAT
ISOBUTYL FORMATE C5H10O2 IBFT IBUOFO IBFORMAT
VALERIC ACID C5H10O2 HVAL HOVA VALRIC VALRACID

n-PROPYL ACETATE C5H10O2 PROA PROAC PRACTAT

ISOPROPYL ACETATE C5H10O2 IPAC IPROAC IPACTAT
2-METHYLBUTYRIC ACID C5H10O2 MBUTACID HOMBUT
ISOVALERIC ACID C5H10O2 HIVA IVALERIC
NEOPENTANOIC ACID C5H10O2 HNEOC5

Component Data Input Manual I-5-15

 Component Name Formula Library Name
METHYL n-BUTYRATE C5H10O2 MEBU MBTRAT
n-BUTYL FORMATE C5H10O2 BFORMATE
3-METHYL SULFOLANE C5H10O2S 3MSULFLN
ETHYL LACTATE C5H10O3 ETLACT
DIETHYL CARBONATE C5H10O3 DECARB

METHYL-3-METHOXY PROPIONATE C5H10O3 MMXP M3MXPT M3MXPRAT

2-METHOXYETHYL ACETATE C5H10O3 MXET 2MXEAT
2-CHLORO-2-METHYLBUTANE C5H11Cl 2C2M 2CL2MB
1-CHLOROPENTANE C5H11Cl 1CLPNTAN
CYCLOPENTYLAMINE C5H11N CYPNAMIN

PIPERIDINE C5H11N PIPRDINE

tert-BUTYLFORMAMIDE C5H11NO TBUTFORM
ISOPENTANE C5H12 2MB ISOPNTAN IPENTANE IC5
NEOPENTANE C5H12 22PR 22DMPR NEOP NEOC5
n-PENTANE C5H12 PENTANE NC5 PNTN

METHYL ISOBUTYL ETHER C5H12O MIBE

METHYL sec-BUTYL ETHER C5H12O MSBE
3-METHYL-1-BUTANOL C5H12O 3M1B 3M1BTNOL 3M1BA 3M1BUALC
2-METHYL-2-BUTANOL C5H12O 2M2B 2M2BTNOL 2M2BUALC
3-METHYL-2-BUTANOL C5H12O 3M2B 3M2BTNOL 3M2BUALC

1-PENTANOL C5H12O PNTA PENTANOL AMYLALC PNTYALC

2-PENTANOL C5H12O 2PNA 2PENTNOL 2PNTYALC 2PNOH
3-PENTANOL C5H12O 3PNALC
2,2-DIMETHYL-1-PROPANOL C5H12O 22M1 22M1PRNL 22M1PRA 22M1PALC
METHYL tert-BUTYL ETHER C5H12O MTBE METHLTBE

ETHYL PROPYL ETHER C5H12O EPE EPRETHER

2-METHYL-1-BUTANOL C5H12O 2M1B 2M1BTNOL 2M1BA 2M1BUALC
ETHYL ISOPROPYL ETHER C5H12O EIPE
METHYL-n-BUTYL ETHER C5H12O MBE
2,4-PENTANEDIOL C5H12O2 24PNDIOL

1,5-PENTANEDIOL C5H12O2 15PNDIOL

DIETHOXYMETHANE C5H12O2 DEXM DEXMETHN
ETHYLENE GLYCOL MONOPROPYL ETHER C5H12O2 EGMPRE
NEOPENTYL GLYCOL C5H12O2 NEOC5GLY
2-(2-METHOXYETHOXY)ETHANOL C5H12O3 DEGMME

I-5-16 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
PENTAERYTHRITOL C5H12O4 PNTRYTOL
n-PENTYL MERCAPTAN C5H12S PN1THIOL
PENTANE-2-THIOL C5H12S PN2THIOL
2-METHYLBUTANE-2-THIOL C5H12S 2MB2THL
METHYL-n-BUTYL SULFIDE C5H12S MBSD

METHYL-t-BUTYL SULFIDE C5H12S MTSD

n-PENTYLAMINE C5H13N PNAMINE C5AMINE
METHYL DIETHANOLAMINE C5H13NO2 MDEA NMDEA MDEAH
HEXACHLOROBENZENE C6Cl6 HCBZ C6CL6 HXCLBENZ
HEXAFLUOROBENZENE C6F6 C6F6 PFBENZN PFBZ HFBZ

PERFLUOROCYCLOHEXANE C6F12 PFCH C6F12 PFCYCHXN

PERFLUORO-2-METHYLPENTANE C6F14 PF2MP
PERFLUOROHEXANE C6F14 PFHX C6F14 PFHEXANE
PENTAFLUOROBENZENE C6HF5 PNFBNZ
1-CHLORO-2,4-DINITROBENZENE C6H3ClN2O4 1CL24DNB

1,2-DICHLORO-4-NITROBENZENE C6H3Cl2NO2 12DC4NB

1,2,4-TRICHLOROBENZENE C6H3Cl3 124CLBNZ
1,3,5-TRICHLOROBENZENE C6H3Cl3 135TCLBZ
1,2,3-TRICHLOROBENZENE C6H3Cl3 123TCLBZ
1,3,5-TRIFLUOROBENZENE C6H3F3 135FBZ

1,3,5-TRINITROBENZENE C6H3N3O6 135TNBZ

m-DIBROMOBENZENE C6H4Br2 13DBRBNZ MDBRBNZ
1,4-DIBROMOBENZENE C6H4Br2 14DBRBNZ PDBRBNZ
1,2-DIBROMOBENZENE C6H4Br2 12DBRBNZ ODBRBNZ
m-CHLORONITROBENZENE C6H4ClNO2 1CL3NBZ MCLNBZ

p-CHLORONITROBENZENE C6H4ClNO2 4CL1NBZ PCLNBZ

o-CHLORONITROBENZENE C6H4ClNO2 2CL1NBZ OCLNBZ
m-DICHLOROBENZENE C6H4Cl2 MCBZ CL2C6H4 MDCLBNZN
p-DICHLOROBENZENE C6H4Cl2 PCBZ H4C6CL2 PDCLBNZN
o-DICHLOROBENZENE C6H4Cl2 OCBZ C6H4CL2 ODCLBNZN DOWTHRM
E

1,4-DIFLUOROBENZENE C6H4F2 14DFBNZ

1,2-DIFLUOROBENZENE C6H4F2 12DFBZ
1,3-DIFLUOROBENZENE C6H4F2 13DFBNZ
p-DINITROBENZENE C6H4N2O4 14DNBZ
o-DINITROBENZENE C6H4N2O4 12DNBZ

Component Data Input Manual I-5-17

 Component Name Formula Library Name
m-DINITROBENZENE C6H4N2O4 13DNBZ
QUINONE C6H4O2 QUINONE
BROMOBENZENE C6H5Br BRBZ C6H5BR BRBENZEN
MONOCHLOROBENZENE C6H5Cl CLBZ C6H5CL CLBENZEN
m-CHLOROPHENOL C6H5ClO 3CLPHNOL

p-CHLOROPHENOL C6H5ClO 4CLPHNOL

o-CHLOROPHENOL C6H5ClO 2CLPHNOL
3,4-DICHLOROANILINE C6H5Cl2N 34DCLANL
PHENYLTRICHLOROSILANE C6H5Cl3Si PHTCLS
FLUOROBENZENE C6H5F FBZ C6H5F FBENZENE

IODOBENZENE C6H5I IBZ C6H5I IBENZENE

NITROBENZENE C6H5NO2 NITBNZ
NIACIN C6H5NO2 NIACIN
BENZENE C6H6 BNZN BENZENE BENZOL C6H6
m-CHLOROANILINE C6H6ClN 3CLANLN

p-CHLOROANILINE C6H6ClN 4CLANLN

o-CHLOROANILINE C6H6ClN 2CLANLN
trans-DICYANO-1-BUTENE C6H6N2 TDCY1BT
cis-DICYANO-1-BUTENE C6H6N2 CDCY2BT
1,4-DICYANO-2-BUTENE C6H6N2 14DCY2B

2,2,’2’’-NITRILOTRIS-ACETONITRILE C6H6N4 TETNITAM

m-NITROANILINE C6H6N2O2 3NANL MNANL
p-NITROANILINE C6H6N2O2 4NANL PNANL
o-NITROANILINE C6H6N2O2 2NANL ONANL
PHENOL C6H6O PHOH PHENOL C6H5OH

1,3-BENZENEDIOL C6H6O2 13BZDIOL

p-HYDROQUINONE C6H6O2 14BZDIOL PHYDQ
1,2-BENZENEDIOL C6H6O2 12BZDIOL
1,2,3-BENZENETRIOL C6H6O3 123BZTOL HOPGAL
BENZENESULFONIC ACID C6H6O3S BZSULFON

PHENYL MERCAPTAN C6H6S BZTHIOL

3-METHYLPYRIDINE C6H7N 3MPYRDN
4-METHYLPYRIDINE C6H7N 4MPI 4MPYRIDN
ANILINE C6H7N ANLN ANILIN ANILINE
2-METHYLPYRIDINE C6H7N 2MPYRDN

I-5-18 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
SULFANILIC ACID C6H7NO3S SULFANON
1,3-CYCLOHEXADIENE C6H8 13CD 13CHXD
METHYLCYCLOPENTADIENE C6H8 MCYPD
1,4-CYCLOHEXADIENE C6H8 14CD
PHENYLHYDRAZINE C6H8N2 PHHYDRZN

ADIPONITRILE C6H8N2 ADIPNTRL

p-PHENYLENEDIAMINE C6H8N2 4PHDIAM PPHDIAM
METHYLGLUTARONITRILE C6H8N2 MGLUTNTR
o-PHENYLENEDIAMINE C6H8N2 2PHDIAM OPHDIAM
m-PHENYLENEDIAMINE C6H8N2 3PHDIAM MPHDIAM

BIS(CYANOETHYL)ETHER C6H8N2O BCYEET

DIMETHYL MALEATE C6H8O4 DMMALATE
ASCORBIC ACID C6H8O6 ASCORBIC
CITRIC ACID C6H8O7 CITRIC
2-HEXYNE C6H10 2HEXYNE

3-HEXYNE C6H10 3HEXYNE

2,3-DIMETHYL-1,3-BUTADIENE C6H10 23DM13BD
trans,trans-2,4-HEXADIENE C6H10 24HD 24HXDIEN
CYCLOHEXENE C6H10 CHEN CHXEN CYCLHXEN
1,5-HEXADIENE C6H10 15HD 15HXDIEN

cis,trans-2,4-HEXADIENE C6H10 CT24HDIE

1-HEXYNE C6H10 1HEXYNE
1,2-HEXADIENE C6H10 12HD
1,4-HEXADIENE C6H10 14HD
1-METHYLCYCLOPENTENE C6H10 1MCPEN

3-METHYLCYCLOPENTENE C6H10 3MCPEN

4-METHYLCYCLOPENTENE C6H10 4MCPEN
ISOMESITYL OXIDE C6H10O IMO IMESOXID
CYCLOHEXANONE C6H10O CHON CHXANONE
MESITYL OXIDE C6H10O MO MESOXD

n-PROPYL ACRYLATE C6H10O2 PRPACR

ETHYL METHACRYLATE C6H10O2 EMACRLAT
CAPROLACTONE C6H10O2 CPLT CAPLTN CAPLCTON
PROPIONIC ANHYDRIDE C6H10O3 PRANHYD
ETHYL ACETOACETATE C6H10O3 OEBT 3OEBRT EACACTAT

Component Data Input Manual I-5-19

 Component Name Formula Library Name
2-HYDROXYETHYL METHACRYLATE C6H10O3 2HEMA
ETHYLIDENE DIACETATE C6H10O4 EDDT EDDACT EDDACTAT
ADIPIC ACID C6H10O4 HADI ADIPIC
DIETHYL OXALATE C6H10O4 DEOXLAT
ETHYLENE GLYCOL DIACETATE C6H10O4 EGDIACT

DIALLYLAMINE C6H11N DIALAM

HEXANENITRILE C6H11N CAPNTRL
CYCLOHEXANONE OXIME C6H11NO CYHXNOXM
epsilon-CAPROLACTAM C6H11NO CPLC CAPLAC CAPLACTM
ISOPENTYL FORMATE C6H11O2 IPNFORMT

2-ETHYL-1-BUTENE C6H12 2EB1 2E1BUTEN

METHYLCYCLOPENTANE C6H12 MCP MCYCPNT
CYCLOHEXANE C6H12 CH CYHEXANE CYHX CYC6
2,3-DIMETHYL-1-BUTENE C6H12 23B1 23M1BUTE
2-METHYL-1-PENTENE C6H12 2M1P 2M1PNTEN

3-METHYL-1-PENTENE C6H12 3M1P 3M1PNTEN

4-METHYL-1-PENTENE C6H12 4PN1 4M1PNTEN
cis-2-HEXENE C6H12 HXC2 C2HEXENE
4-METHYL-cis-2-PENTENE C6H12 4PC2 4MC2PNTE
4-METHYL-trans-2-PENTENE C6H12 4PT2 4MT2PNTE

2-METHYL-2-PENTENE C6H12 2PN2 2M2PNTEN

3-METHYL-cis-2-PENTENE C6H12 3PC2 3MC2PNTE
cis-3-HEXENE C6H12 HXC3 C3HEXENE
trans-2-HEXENE C6H12 HXT2 T2HEXENE
trans-3-HEXENE C6H12 HXT3 T3HEXENE

1-HEXENE C6H12 HXE1 1HEXENE

3,3-DIMETHYL-1-BUTENE C6H12 33B1 33M1BUTE
2,3-DIMETHYL-2-BUTENE C6H12 23B2 23M2BUTE
3-METHYL-trans-2-PENTENE C6H12 3PT2 D3CLPRE
DI-3-CHLOROPROPYL ETHER C6H12Cl2O DCPE

DICHLORODIISOPROPYL ETHER C6H12Cl2O DCIE DCLIPE DCLDIPE

bis-2-CHLOROETHYL-2-CHLOROETHYL C6H12Cl3O3P B2C2CPHN
PHOSPHONATE
TRIETHYLENEDIAMINE C6H12N2 TEDIAMN
AMINOCAPRONITRILE C6H12N2 AMCPNTRL
HEXAMETHYLENETETRAMINE C6H12N4 HMTETAMN

I-5-20 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
METHYL ISOBUTYL KETONE C6H12O MIBK MIBKETON
CYCLOHEXANOL C6H12O CHXA CHXANOL CHXLALC CHOL
BUTYL VINYL ETHER C6H12O BVETHER
1-HEXANAL C6H12O CAPALD HEXANAL
METHYL sec-BUTYL KETONE C6H12O MSBK

METHYL tert-BUTYL KETONE C6H12O MTBK

ETHYL ISOPROPYL KETONE C6H12O EIPK
2-HEXANONE C6H12O MBK
3-HEXANONE C6H12O EPK
METHYL VALERATE C6H12O2 MVALERAT

n-PENTYL FORMATE C6H12O2 PNFORMAT

ISOBUTYL ACETATE C6H12O2 IBAC IBUAC IBACTAT
2-ETHYL BUTYRIC ACID C6H12O2 DEAA 2EBUACID
n-HEXANOIC ACID C6H12O2 HCAP HEXANOIC CAPRACID CAPROIC
ETHYL n-BUTYRATE C6H12O2 BACA BUACA EBTYRAT EBAT

n-PROPYL PROPIONATE C6H12O2 PRPR PROPR PRPRPNAT

tert-BUTYL ACETATE C6H12O2 TBACTATE
sec-BUTYL ACETATE C6H12O2 SBACTAT
CYCLOHEXYL PEROXIDE C6H12O2 CYHPEROX
DIACETONE ALCOHOL C6H12O2 DAA DACTNALC

n-BUTYL ACETATE C6H12O2 BACT BACTAT

ETHYL ISOBUTYRATE C6H12O2 EIBU ETOIBU EIBRAT EIBT
NEOHEXANOIC ACID C6H12O2 NEOC6HO
PROPYLENE GLYCOL MONOMETHYL ETHER C6H12O3 PGMMEAC
ACETATE C6H12O3 6HOXC6OH
6-HYDROXYHEXANOIC ACID

PARALDEHYDE C6H12O3 PALD PARALD PARAL

2-ETHOXYETHYL ACETATE C6H12O3 EEAT CELSLVAT 2EXEACTT
HYDROXYCAPROIC ACID C6H12O3 HYOXCAPR
DEXTROSE C6H12O6 DEXTROSE
INOSITOL C6H12O6 INOSITOL

CYCLOHEXYL MERCAPTAN C6H12S CYC6THIO

1-BROMOHEXANE C6H13Br 1BRHXAN
1-CHLOROHEXANE C6H13Cl 1CLHXANE
HEXAMETHYLENEIMINE C6H13N HXMNIMIN
CYCLOHEXYLAMINE C6H13N CHXAMINE

Component Data Input Manual I-5-21

 Component Name Formula Library Name
2,3-DIMETHYLBUTANE C6H14 23MB 23DMB NC6
n-HEXANE C6H14 HEXANE HXAN
2-METHYLPENTANE C6H14 2MP 2MPENTAN
3-METHYLPENTANE C6H14 3MP 3MPENTAN
2,2-DIMETHYLBUTANE C6H14 22MB 22DMB

LYSINE C6H14N2O2 LYSINE

2-HEXANOL C6H14O 2HEXANOL
METHYL tert-PENTYL ETHER C6H14O MTAE TAME
1-HEXANOL C6H14O HXA HEXANOL HEXLALC
DIISOPROPYL ETHER C6H14O DIPE IPRETHER IPE

4-METHYL-2-PENTANOL C6H14O MIBC 4M2PNALC

n-BUTYL ETHYL ETHER C6H14O EBE EBETHER
2-METHYL-1-PENTANOL C6H14O 2M1PNALC
DI-n-PROPYL ETHER C6H14O DPRE
2-ETHYL-1-BUTANOL C6H14O 2E1BALC
METHYL-n-PENTYL ETHER C6H14O MC5E

HEXYLENE GLYCOL C6H14O2 HXG HEXLNGLY

1,6-HEXANEDIOL C6H14O2 16HXDIOL
2-BUTOXYETHANOL C6H14O2 2BEA 2BUTXEA BXEA
ETHYLENE GLYCOL DIETHYL ETHER C6H14O2 EGDEE
ACETAL C6H14O2 DEOE ACETAL 11DEXETN

DI-n-PROPYL SULFONE C6H14O2S DPSULFON

TRIMETHYLOLPROPANE C6H14O3 TMLPROP HXGLYCRL
DIPROPYLENE GLYCOL C6H14O3 DIPRPGLY
DIETHYLENE GLYCOL DIMETHYL ETHER C6H14O3 DEGDME
2-(2-ETHOXYETHOXY)ETHANOL C6H14O3 DEGMEE

TRIETHYLENE GLYCOL C6H14O4 TEG TREG

SORBITOL C6H14O6 SORBITOL
HEXANE-2-THIOL C6H14S HX2THIOL
n-HEXYLMERCAPTAN C6H14S HX1THIOL
DI-n-PROPYL SULFIDE C6H14S DPRS

ETHYL-t-BUTYL SULFIDE C6H14S ETBS

METHYL-t-PENTYL SULFIDE C6H14S MTPS
DI-n-PROPYLDISULFIDE C6H14S2 DPDSULFD
TRIETHYL ALUMINUM C6H15Al TEAL
ETHYL ALUMINUM SESQUICHLORIDE C6H15Al2Cl3 EASESCL

I-5-22 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
DIISOPROPYLAMINE C6H15N DIPAMINE
n-HEXYLAMINE C6H15N HXAMINE C6AMINE
DI-n-PROPYLAMINE C6H15N DPAM DPRAMIN DPRAMINE
TRIETHYLAMINE C6H15N TEAM TEAMIN TRIEAMIN
6-AMINOHEXANOL C6H15NO 6AMHEXOL

DIISOPROPANOLAMINE C6H15NO2 DIPA DIIPRPAM DDIPA DIPAH

N-AMINOETHYL PIPERAZINE C6H15N3 AEPZ AEPIPZ AEPIPRAZ
TRIETHANOLAMINE C6H15O3N TEA TRENLAM TEAH
TRIETHYL PHOSPHATE C6H15O4P TEPHOSPT
HEXAMETHYLENEDIAMINE C6H16N2 HMDA HXMDAM HXMDAMIN

HEXAMETHYL PHOSPHORAMIDE C6H18N3OP HMPHSAMD

TRIETHYLENE TETRAMINE C6H18N4 TETM TRETAM TRETAMIN
HEXAMETHYLDISILOXANE C6H18OSi2 HMSLOXAN
HEXAMETHYLCYCLOTRISILOXANE C6H18O3Si3 HMETCYSI
HEXAMETHYLDISILAZANE C6H19NSi2 HMEDSILZ
PERFLUOROTOLUENE C7F8 PRFTOL
PERFLUOROMETHYLCYCLOHEXANE C7F14 FMCH C7F14 PFMCYCHP
PERFLUOROHEPTANE C7F16 PFHP C7F16 PFHEPTAN
4-CHLORO-3-NITROBENZOTRIFLUORIDE C7H3ClF3NO2 4CL3NBTF
2,4-DICHLOROBENZOTRIFLUORIDE C7H3Cl2F3 24CLBTRF

3,4-DICHLOROPHENYL ISOCYANATE C7H3Cl2NO 34CLPISO

p-CHLOROBENZOTRIFLUORIDE C7H4ClF3 PCLBTRF
m-CHLOROBENZOYL CHLORIDE C7H4Cl2O MCLBZLCL
3-NITROBENZOTRIFLUORIDE C7H4F3NO2 3NBZTF
BENZOYL CHLORIDE C7H5ClO BNZOYLCL

o-CHLOROBENZOIC ACID C7H5ClO2 OCLBZOIC

BENZOTRICHLORIDE C7H5Cl3 BZTRICL
BENZOTRIFLUORIDE C7H5F3 BZTRIF
SODIUM BENZOATE C7H5NaO2 NABENZOT
BENZONITRILE C7H5N BNZNITRL

TETRYL C7H5N5O8 TETRYL

PHENYL ISOCYANATE C7H5NO PHISOCN
2-MERCAPTOBENZOTHIAZOLE C7H5NS2 2MBSTHZL
2,4,6-TRINITROTOLUENE C7H5N3O6 TNT
2,4-DICHLOROTOLUENE C7H6Cl2 24CLTOL

BENZYL DICHLORIDE C7H6Cl2 BZDCL

3,4-DINITROTOLUENE C7H6N2O4 34DNT
3,5-DINITROTOLUENE C7H6N2O4 35DNT
2,6-DINITROTOLUENE C7H6N2O4 26DNT
2,5-DINITROTOLUENE C7H6N2O4 25DNT

Component Data Input Manual I-5-23

 Component Name Formula Library Name

2,4-DINITROTOLUENE C7H6N2O4 24DNT

BENZALDEHYDE C7H6O BZAL BNZALD
BENZOIC ACID C7H6O2 BNZACID BENZOIC HBNZ HOBZ
SALICYLALDEHYDE C7H6O2 SALAL
p-HYDROXY BENZALDEHYDE C7H6O2 PHYDBZA

SALICYLIC ACID C7H6O3 SALACID SALCYLIC

p-BROMOTOLUENE C7H7Br PBRTOL
1,3-BROMOTOLUENE C7H7Br MBRTOL
1,2-BROMOTOLUENE C7H7Br OBRTOL
o-CHLOROTOLUENE C7H7Cl OCLTOL

3-CHLOROTOLUENE C7H7Cl MCLTOL

p-CHLOROTOLUENE C7H7Cl PCLTOL
BENZYL CHLORIDE C7H7Cl BNZLCL
2-FLUOROTOLUENE C7H7F OFTOL
3-FLUOROTOLUENE C7H7F MFTOL

4-FLUOROTOLUENE C7H7F PFTOL

FORMANILIDE C7H7NO FORMALID PHFAMIDE
m-NITROTOLUENE C7H7NO2 2NT 2NTRTOL
o-NITROTOLUENE C7H7NO2 3NT 3NTRTOL
p-NITROTOLUENE C7H7NO2 4NT 4NTRTOL

o-NITROANISOLE C7H7NO3 2NANSOL

TOLUENE C7H8 TOLU TOLUENE
PHENYLMETHYLDICHLOROSILANE C7H8Cl2Si PHMDCLS
BENZYL ALCOHOL C7H8O BNZA BNZLALC
m-CRESOL C7H8O MCAC MCRESOL MCRESAC

o-CRESOL C7H8O OCAC OCRESOL OCRESAC

p-CRESOL C7H8O PCAC PCRESOL PCRESAC
ANISOLE C7H8O MPHE ANISOLE MPHETHER
GUAIACOL C7H8O2 GUAIACOL
3-METHOXYPHENOL C7H8O2 MOXYPHL

p-METHOXYPHENOL C7H8O2 PMEOXPHN

p-TOLUENESULFONIC ACID C7H8O3S PTSULFON
o-TOLUENESULFONIC ACID C7H8O3S OTSULFON
BENZYL MERCAPTAN C7H8S BENZYLTH
2,6-DIMETHYLPYRIDINE C7H9N 26PI 26DMPYRD

I-5-24 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
3,4-DIMETHYL PYRIDINE C7H9N 34PI 34DMPYRD
3,5-DIMETHYL PYRIDINE C7H9N 35PI 35DMPYRD
BENZYLAMINE C7H9N BZAM BZAMIN BNZLAMIN
m-TOLUIDINE C7H9N MTLU MTOLUIDN
o-TOLUIDINE C7H9N OTLU OTOLUIDN

p-TOLUIDINE C7H9N PTLU PTOLUIDN

N-METHYLANILINE C7H9N MPAM MPHAMN MPHAMINE
2-ETHYLPYRIDINE C7H9N 2EPYRD
4-ETHYLPYRIDINE C7H9N 4EPYRD
2,3-DIMETHYL PYRIDINE C7H9N 23PI 23DMPYRD

2,4-DIMETHYL PYRIDINE C7H9N 24PI 24DMPYRD

2,5-DIMETHYL PYRIDINE C7H9N 25PI 25DMPYRD
o-ANISIDINE C7H9NO OMANILIN
2-NORBORNENE C7H10 NORBRENE
TOLUENEDIAMINE C7H10N2 TLDA TOLDAM

ALLYL METHACRYLATE C7H10O2 ALYMACRY

CYCLOHEXYL ISOCYANATE C7H11NO CYC6ICN
2-METHYL-2,4-HEXADIENE C7H12 2H24 2M24HXD
CYCLOHEPTENE C7H12 CYHEPTEN
1-HEPTYNE C7H12 1HEPTYNE

CYCLOHEPTANONE C7H12O CYHPTNON

ISOBUTYL ACRYLATE C7H12O2 ISOBACR
n-BUTYL ACRYLATE C7H12O2 BACR BUOAC BACRLAT
n-PROPYL METHACRYLATE C7H12O2 PRMACLAT
CYCLOHEXYL FORMATE C7H12O2 CYC6FORM

DIETHYL MALONATE C7H12O4 DETMAL

PIMELIC ACID C7H12O4 PIMELIC
cis-1,2-DIMETHYLCYCLOPENTANE C7H14 1C2C 1C2MCP
trans-1,2-DIMETHYLCYCLOPENTANE C7H14 1T2C 1T2MCP
trans 1,3-DIMETHYLCYCLOPENTANE C7H14 1T3M 1T3MCP

CYCLOHEPTANE C7H14 CHP CYHEPTAN

1,1-DIMETHYLCYCLOPENTANE C7H14 11CP 11MCYPNT
cis-3-HEPTENE C7H14 HPT3 C3HEPTEN
2,3,3-TRIMETHYL-1-BUTENE C7H14 TRTE TRIPTENE 233M1BTE
1-HEPTENE C7H14 HPT1 1HEPTENE

Component Data Input Manual I-5-25

 Component Name Formula Library Name
cis-2-HEPTENE C7H14 HEPTENE2
trans-2-HEPTENE C7H14 T2HEP
2-ETHYL-1-PENTENE C7H14 2EP1
3-METHYL-1-HEXENE C7H14 3M1H
2-METHYL-1-HEXENE C7H14 2MH1

3-ETHYL-1-PENTENE C7H14 3EP1

trans-3-HEPTENE C7H14 T3HP
ETHYLCYCLOPENTANE C7H14 ECP ECYCPNTN
METHYLCYCLOHEXANE C7H14 MCH MCYHXN
4-METHYL-1-HEXENE C7H14 4HX1 4M1HEXEN

cis 1,3-DIMETHYLCYCLOPENTANE C7H14 1C3M 1C3MCP

2-METHYLHEXANAL C7H14O 2MHEXAL
3-METHYLHEXANAL C7H14O 3MHEXAL
DIPROPYL KETONE C7H14O DPRK
ETHYL BUTYL KETONE C7H14O EBK

1-HEPTANAL C7H14O HEPTANAL

5-METHYL-2-HEXANONE C7H14O IAMK M2HXK
cis-4-METHYLCYCLOHEXANOL C7H14O C4MCHXNL
trans-2-METHYLCYCLOHEXANOL C7H14O T2MCHXNL
2-HEPTANONE C7H14O MPNK

trans-3-METHYLCYCLOHEXANOL C7H14O T3MCHXNL

PROPYL ISOPROPYL KETONE C7H14O PRIPK
trans-4-METHYLCYCLOHEXANOL C7H14O T4MCHXNL
1-METHYLCYCLOHEXANOL C7H14O 1MCHXNOL
CYCLOHEPTANOL C7H14O CYHPTNOL

cis-2-METHYLCYCLOHEXANOL C7H14O C2MCHXNL

DIISOPROPYL KETONE C7H14O DIPK
cis-3-METHYLCYCLOHEXANOL C7H14O C3MCHXNL
ETHYL ISOVALERATE C7H14O2 EISVALRT
HEXYL FORMATE C7H14O2 HXFORMAT

n-PROPYL n-BUTYRATE C7H14O2 PRBUTRAT

ETHYL VALERATE C7H14O2 EVALERAT
PROPYL ISOBUTYRATE C7H14O2 PIBUTRAT
n-HEPTANOIC ACID C7H14O2 HPTANOIC C7ACID
n-BUTYL PROPIONATE C7H14O2 BUPRNAT

I-5-26 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
ISOBUTYL PROPIONATE C7H14O2 IBUPRNAT
n-PENTYL ACETATE C7H14O2 PNACTAT
METHYL CAPROATE C7H14O2 MXHN MXHNON MXHXANON MCAPROAT
ISOPENTYL ACETATE C7H14O2 IPNACTAT
NEOHEPTANOIC ACID C7H14O2 NEOC7HO

n-PROPYL ISOBUTYRATE C7H14O2 PRIBU

ETHYL-3-ETHOXYPROPIONATE C7H14O3 E3EP E3EPAT E3EXPRAT
1-BROMOHEPTANE C7H15Br 1BRHPT
N-METHYLCYCLOHEXYLAMINE C7H15N MCYHAM
2,3-DIMETHYLPENTANE C7H16 23MP 23DMP

2-METHYLHEXANE C7H16 2MHX 2MHXAN

3-METHYLHEXANE C7H16 3MHX 3MHXAN
3-ETHYLPENTANE C7H16 3EPN 3EPENT
n-HEPTANE C7H16 HEPTANE NC7 HEPT
2,4-DIMETHYLPENTANE C7H16 24MP 24DMP

3,3-DIMETHYLPENTANE C7H16 33MP 33DMP

2,2,3-TRIMETHYLBUTANE C7H16 223B 223MB
2,2-DIMETHYLPENTANE C7H16 22MP 22DMP
2-HEPTANOL C7H16O 2HPTANOL
1-HEPTANOL C7H16O HPTA HEPTANOL HEPTALC

ISOHEPTANOL C7H16O IHPTANOL

ETHYL tert-PENTYL ETHER C7H16O ETPE
ISOPROPYL BUTYL ETHER C7H16O IPBE
ISOPROPYL ISOBUTYL ETHER C7H16O IPIBE
PROPYLENE GLYCOL 1-TERT-BUTYL ETHER C7H16O2 PG1TBE

PROPYLENE GLYCOL 2-TERT-BUTYL ETHER C7H16O2 PG2TBE

DIETHYLENE GLYCOL MONOPROPYL ETHER C7H16O3 DEGMPE
DIPROPYLENE GLYCOL MONOMETHYL ETHER C7H16O3 DPGME
n-HEPTYL MERCAPTAN C7H16S HP1THIOL
1-AMINOHEPTANE C7H17N HPAMINE

PERFLUOROOCTANE C8F18 PFOCTANE

ISOPHTHALOYL CHLORIDE C8H4Cl2O2 IPHOYCL
PHTHALIC ANHYDRIDE C8H4O3 PTAN PHTHANHD PTANHD
ETHYNYLBENZENE C8H6 PHACETYL
TEREPHTHALDEHYDE C8H6O2 TEREPALD

Component Data Input Manual I-5-27

 Component Name Formula Library Name
4-CARBOXYBENZALDEHYDE C8H6O3 TEREPAHO
TEREPHTHALIC ACID C8H6O4 TEPHTHLC
PHTHALIC ACID C8H6O4 PHTHALIC
ISOPHTHALIC ACID C8H6O4 IPHTHLIC
BENZOTHIOPHENE C8H6S BZTHIOPH

m-TOLUNITRILE C8H7N MTOLNTRL

o-TOLUNITRILE C8H7N OTOLNTRL
p-TOLUNITRILE C8H7N PTOLNTRL
INDOLE C8H7N INDOLE BZPYROL
PHENYL ACETONITRILE C8H7N PHACNTRL

STYRENE C8H8 STYR STYRENE

p-TOLUALDEHYDE C8H8O PTOLALD
ACETOPHENONE C8H8O ACPH ACTPHNON
4-HYDROXYSTYRENE C8H8O 4HSTYREN
o-TOLUALDEHYDE C8H8O OTOLUALD

BENZYL FORMATE C8H8O2 BNZYFORM

2-HYDROXYACETOPHENONE C8H8O2 2HACPH
4-HYDROXYACETOPHENONE C8H8O2 4HACPH
p-TOLUIC ACID C8H8O2 4MBA HO4MBA PTOLA
METHYL BENZOATE C8H8O2 MOBZ MOBZAT MBENZOAT

o-TOLUIC ACID C8H8O2 2MBA HO2MBA OTOLA

METHYL SALICYLATE C8H8O3 MSAT MSLICLAT
VANILLIN C8H8O3 VANILLIN
ACETANILIDE C8H9NO ACTANLD
ACETAMINOPHEN C8H9NO2 TYLENOL

2-NITROETHYLBENZENE C8H9NO2 2NETHBZ

m-XYLENE C8H10 MXYL MXYLENE
o-XYLENE C8H10 OXYL OXYLENE
p-XYLENE C8H10 PXYL PXYLENE
ETHYLBENZENE C8H10 EBZN EBENZENE

CAFFEINE C8H10N4O2 CAFFEINE

3,4-XYLENOL C8H10O 34XC 34XYLNOL 34XYLNAC
3,5-XYLENOL C8H10O 35XC 35XYLNOL 35XYLNAC
o-ETHYLPHENOL C8H10O OEPH OEPHENOL
p-ETHYLPHENOL C8H10O PEPH PEPHENOL

I-5-28 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
PHENETOLE C8H10O EPHE PHENATOL EPHETHER
m-ETHYLPHENOL C8H10O MEPH MEPHENOL
alpha-METHYLBENZYL ALCOHOL C8H10O 1PHEA
p-TOLUALCOHOL C8H10O PT0LUALC
2,3-XYLENOL C8H10O 23XC 23XYLNOL 23XYLNAC

2,4-XYLENOL C8H10O 24XC 24XYLNOL 24XYLNAC

2,5-XYLENOL C8H10O 25XC 25XYLNOL 25XYLNAC
2-PHENYLETHANOL C8H10O 2PHEA BZCRNOL
2,6-XYLENOL C8H10O 26XC 26XYLNOL 26XYLNAC
ETHYLBENZENE HYDROPEROXIDE C8H10O2 EBHYPROX

ETHYLENE GLYCOL DIACRYLATE C8H10O4 EGDACRYL

N-ETHYLANILINE C8H11N EPHAM
4-ETHYLANILINE C8H11N 4EANLN
2,4,6-TRIMETHYLPYRIDINE C8H11N 246COL
N,N-DIMETHYLANILINE C8H11N NNAN NNDMAN NNDMANLN

o-ETHYLANILINE C8H11N OEANILIN

2,6-DIMETHYLANILINE C8H11N 26DMANLN
o-PHENETIDINE C8H11NO OETHANLN
p-PHENETIDINE C8H11NO PPHNTDNE
VINYLCYCLOHEXENE C8H12 VCHE VCHXEN

1,5-CYCLOOCTADIENE C8H12 15COD

1,5-ETHYLCYCLOHEXADIENE C8H12 15ED 15ECHXD
DIETHYL MALEATE C8H12O4 DEMALEAT
1,4-CYCLOHEXANEDICARBOXYLIC ACID C8H12O4 14CHDCAR
CYCLOOCTENE C8H14 CYLOCTEN

2,5-DIMETHYL-1,5-HEXADIENE C8H14 25DM15HD

2,5-DIMETHYL-2,4-HEXADIENE C8H14 25DM24HD
1-OCTYNE C8H14 1OCTYNE
CYCLOOCTANONE C8H14O CYOCTNON
n-BUTYL METHACRYLATE C8H14O2 BMACRLAT
CYCLOHEXYL ACETATE C8H14O2 CHACTATE

ISOBUTYL METHACRYLATE C8H14O2 IBMACRLA

BUTYRIC ANHYDRIDE C8H14O3 BANHYD
SUBERIC ACID C8H14O4 SUBERIC
DIETHYL SUCCINATE C8H14O4 DESNAT DESUCNAT
trans-1,4-DIMETHYLCYCLOHEXANE C8H16 1T4H 1T4MCH

Component Data Input Manual I-5-29

 Component Name Formula Library Name
1,1,2-TRIMETHYLCYCLOPENTANE C8H16 112C 112MCP
1,1,3-TRIMETHYLCYCLOPENTANE C8H16 113C 113MCP
cis-1,3-DIMETHYLCYCLOHEXANE C8H16 1C3H 1C3MCH
1,1-DIMETHYLCYCLOHEXANE C8H16 11CH 11MCH
1-cis-2-cis-4-TRIMETHYLCYCLOPENTANE C8H16 CCCP 1C2C4 1C2C4MCP

2,3-DIMETHYL-1-HEXENE C8H16 23DM1HX

2-METHYL-1-HEPTENE C8H16 2M1HP
cis-2-OCTENE C8H16 C2OCTENE
cis-3-OCTENE C8H16 C3OCTENE
cis-4-OCTENE C8H16 C4OCTENE

ETHYLCYCLOHEXANE C8H16 ECH ECYHXN

cis-1,4-DIMETHYLCYCLOHEXANE C8H16 1C4H 1C4MCH
ISOPROPYLCYCLOPENTANE C8H16 IPCP IPRCYCPN
2,4,4-TRIMETHYL-1-PENTENE C8H16 244TM1P
2,4,4-TRIMETHYL-2-PENTENE C8H16 244TM2P

1-METHYL-1-ETHYLCYCLOPENTANE C8H16 1M1E 1M1ECP

1-METHYL-cis-2-ETHYLCYCLOPENTANE C8H16 1C2E 1C2ECP
1-METHYL-cis-3-ETHYLCYCLOPENTANE C8H16 1C3E 1C3ECP
1-METHYL-trans-2-ETHYLCYCLOPENTANE C8H16 1T2E 1T2ECP
1-METHYL-trans-3-ETHYLCYCLOPENTANE C8H16 1T3E 1T3ECP

METHYLCYCLOHEPTANE C8H16 MCHPTAN

cis-1,2-DIMETHYLCYCLOHEXANE C8H16 1C2H 1C2MCH
1-cis-2-cis-3-TRIMETHYLCYCLOPENTANE C8H16 CMCP 1C2C3 1C2C3MCP
1-cis-2-trans-3-TRIMETHYLCYCLOPENTANE C8H16 CTCP 1C2T3 1C2T3MCP
n-PROPYLCYCLOPENTANE C8H16 PRCP PRCYCPNT

1-trans-2-cis-3-TRIMETHYLCYCLOPENTANE C8H16 TCCP 1T2C3MCP

1-trans-2-cis-4-TRIMETHYLCYCLOPENTANE C8H16 TC4C 1T2C4MCP
2-ETHYL-1-HEXENE C8H16 2EH1 2E1HEXEN
trans-1,2-DIMETHYLCYCLOHEXANE C8H16 1T2H 1T2MCH
CYCLOOCTANE C8H16 COCT CYOCTANE

trans-2-OCTENE C8H16 OCT2 T2OCTENE

trans-3-OCTENE C8H16 OCT3 T3OCTENE
trans-4-OCTENE C8H16 OCT4 T4OCTENE
1-OCTENE C8H16 OCT1 1OCTENE
trans-1,3-DIMETHYLCYCLOHEXANE C8H16 1T3H 1T3MCH

I-5-30 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
1-cis-2-trans-4-TRIMETHYLCYCLOPENTANE C8H16 CT4C 1C2T4 1C2T4MCP
CYCLOOCTANOL C8H16O CYOCTNOL
1-OCTANAL C8H16O OCTANAL
2-ETHYLHEXANAL C8H16O 2EHEXAL
2-OCTANONE C8H16O MHXK MHXKETON

n-OCTANOIC ACID C8H16O2 HOCT CAPRYLIC C8ACID OCTANOIC

n-BUTYL n-BUTYRATE C8H16O2 BUBUTRAT
PENTYL PROPIONATE C8H16O2 PNPRPNAT
2-ETHYL HEXANOIC ACID C8H16O2 2EHXNOIC
HEPTYL FORMATE C8H16O2 HPFORMT

PROPYL VALERATE C8H16O2 PRVALRAT

ISOBUTYL BUTYRATE C8H16O2 IBBUTRAT
n-HEXYL ACETATE C8H16O2 HXACTAT
ISOBUTYL ISOBUTYRATE C8H16O2 IBIBTRAT
DIETHYLENE GLYCOL ETHYL ETHER ACETATE C8H16O4 22EOXYAC

3,4-DIMETHYLHEXANE C8H18 34HX 34DMHX

2,2,3-TRIMETHYLPENTANE C8H18 223P 223MP
2,2,4-TRIMETHYLPENTANE C8H18 224P 224MPN ISOOCTAN
2,3,3-TRIMETHYLPENTANE C8H18 233P 233MPN
2,3,4-TRIMETHYLPENTANE C8H18 234P 234MP

2-METHYL-3-ETHYLPENTANE C8H18 2M3E 2M3EPN

3-METHYL-3-ETHYLPENTANE C8H18 3M3E 3M3EPN
2-METHYLHEPTANE C8H18 2MHP 2MHEPT
3-METHYLHEPTANE C8H18 3MHP 3MHEPT
4-METHYLHEPTANE C8H18 4MHP 4MHEPT

3-ETHYLHEXANE C8H18 3EHX 3EHXAN

2,2-DIMETHYLHEXANE C8H18 22HX 22DMHX
2,3-DIMETHYLHEXANE C8H18 23HX 23DMHX
2,4-DIMETHYLHEXANE C8H18 24HX 24DMHX
n-OCTANE C8H18 OCTANE OCTN NC8

2,5-DIMETHYLHEXANE C8H18 25HX 25DMHX

3,3-DIMETHYLHEXANE C8H18 33HX 33DMHX
2,2,3,3-TETRAMETHYLBUTANE C8H18 TEMB 2233MB
2-ETHYL-1-HEXANOL C8H18O EHXA 2EHEXNOL 2EHXALC EHA
DI-sec-BUTYL ETHER C8H18O DIBE DIBETHR

Component Data Input Manual I-5-31

 Component Name Formula Library Name
DI-n-BUTYL ETHER C8H18O DBE DBETHR BETHER
DI-tert-BUTYL ETHER C8H18O DTBE DTBETHR
DI-sec-BUTYL ETHER C8H18O DSBE
ETHYL-n-HEXYL ETHER C8H18O EHXE
1-OCTANOL C8H18O OCTA OCTANOL OCTLALC C8OH

2-OCTANOL C8H18O 2OA 2OCTANOL 2OCTLALC 2OCOH

ETHYLENE GLYCOL MONO-n-HEXYL ETHER C8H18O2 EGMHXE
DI-t-BUTYL PEROXIDE C8H18O2 DTBPEROX
2,2,4-TRIMETHYL-1,3-PENTANEDIOL C8H18O2 TMPDGLYC
DI-n-BUTYL SULFONE C8H18O2S DBSULFON

DIETHYLENE GLYCOL MONOBUTYL ETHER C8H18O3 DEGMBE

DIETHYLENE GLYCOL DIETHYL ETHER C8H18O3 DEGDEE
TRIETHYLENE GLYCOL DIMETHYL ETHER C8H18O4 TEGDME
DI-n-BUTYL SULFATE C8H18O4S DBSULFAT
TETRAETHYLENE GLYCOL C8H18O5 TETRA

tert-OCTYL MERCAPTAN C8H18S TOCTSH

n-OCTYL MERCAPTAN C8H18S OC1THIOL
n-OCTYLAMINE C8H19N OCTAMINE
DIISOBUTYLAMINE C8H19N DIBAMINE
DI-n-BUTYLAMINE C8H19N DBAM DBAMIN

TETRAETHYL LEAD C8H20Pb TETEPB

TETRAETHYL SILANE C8H20Si TETESLAN
TETRAETHYLENEPENTAMINE C8H23N5 TEPA TEPAMN TEEPNAMN
OCTAMETHYL TRISILOXANE C8H24O2Si3 OMSLOXAN
OCTAMETHYLCYCLOTETRASILOXANE C8H24O4Si4 OMCTSLN

PERFLUORONONANE C9F20 PFNONANE

TRIMELLITIC ANHYDRIDE C9H4O5 TMLANHYD
TOLUENE DIISOCYANATE C9H6N2O2 T24D
QUINOLINE C9H7N QUINOLIN
ISOQUINOLINE C9H7N IQUINOLN

8-HYDROXYQUINOLINE C9H7NO 8HYOXQUN

INDENE C9H8 INDE INDENE
2-METHYLBENZOFURAN C9H8O 2MBZFUR
CINNAMIC ACID C9H8O2 CINNAMIC
ACETYLSALICYLIC ACID C9H8O4 ASPIRIN

I-5-32 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
p-METHYLSTYRENE C9H10 PVTOL
METHYLSTYRENE(TRANS,BETA) C9H10 TBMS
INDANE C9H10 INDAN INDANE
o-METHYLSTYRENE C9H10 OMSTYR
m-METHYLSTYRENE C9H10 MMSTYR

alpha-METHYLSTYRENE C9H10 AMST AMSTYREN

cis-1-PROPENYLBENZENE C9H10 C1PRBENZ
ETHYL BENZOATE C9H10O2 EBOA EBZOAT EBENZOAT
BENZYL ACETATE C9H10O2 BZLACTAT
ACETOVANILLONE C9H10O3 APOCYNIN

ETHYL VANILLIN C9H10O3 EVANILLN

p-DIMETHYLAMINOBENZALDEHYDE C9H11NO PDMABZAL
L-PHENYLALANINE C9H11NO2 LPHANILN
p-ETHYLTOLUENE C9H12 M4EZ 1M4EBNZN
1,2,3-TRIMETHYLBENZENE C9H12 123Z 123MBENZ

1,2,4-TRIMETHYLBENZENE C9H12 124Z 124MBENZ

MESITYLENE C9H12 135Z 135MBENZ
CUMENE C9H12 CUMN CUMENE IPRBNZN
o-ETHYLTOLUENE C9H12 M2EZ 1M2EBNZN
n-PROPYLBENZENE C9H12 PBZN PRBENZEN

m-ETHYLTOLUENE C9H12 M3EZ 1M3EBNZN

VINYLNORBORNENE C9H12 VINORBOR
1-PHENYL-1-PROPANOL C9H12O 1PH1PROH
1-PHENYL-2-PROPANOL C9H12O 1PH2PROH
BENZYL ETHYL ETHER C9H12O BZLEETHR

2,4,6-TRIMETHYL PHENOL C9H12O 246TMPH 246TMPHL

DIMETHYL PHENYL CARBINOL C9H12O 2P2P 2P2PRA 2PH2PALC
CUMENE HYDROPEROXIDE C9H12O2 CHPO CUHYPROX
N,N-DIMETHYL-o-TOLUIDINE C9H13N NNDMOT
N,N-DIMETHYL-p-TOLUIDINE C9H13N NNDMPT

ISOPHORONE C9H14O IPHR IPHORONE

GLYCERYL TRIACETATE C9H14O6 123PTOLA GLYTRIAC
AZELAIC ACID C9H16O4 AZELAIC ANCHOIC C7DIACID
BUTYLCYCLOPENTANE C9H18 BCYP BCYPNTAN
ISOPROPYLCYCLOHEXANE C9H18 IPCH

Component Data Input Manual I-5-33

 Component Name Formula Library Name
1-trans-3,5-TRIMETHYLCYCLOHEXANE C9H18 1T35TMCH
1-NONENE C9H18 NON1 1NONENE
n-PROPYLCYCLOHEXANE C9H18 PCH PRPCYC6
CYCLONONANE C9H18 CNON CYNONANE
DI-n-BUTYL KETONE C9H18O DBK

1-NONANAL C9H18O NONANAL

DIISOBUTYL KETONE C9H18O DIBK DIBKETON
METHYL-n-HEPTYL KETONE C9H18O MHPK MHPKETON
n-NONANOIC ACID C9H18O2 HNON C9ACID NONANOIC
PENTYL BUTYRATE C9H18O2 PNBUTRAT

n-BUTYL VALERATE C9H18O2 BUVALRAT

ISOBUTYL VALERATE C9H18O2 IBVALRAT
HEPTYL ACETATE C9H18O2 HPACTAT
HEXYL PROPIONATE C9H18O2 HXPRNT
n-OCTYL FORMATE C9H18O2 OCFORMT

TRIACETONE ALCOHOL C9H18O3 TACEALC 225MHX

DIPROPYLENE GLYCOL MONOMETHYL ETHER C9H18O4 DPGMEACE 233MHX
ACETATE
TRIPROPYLENE GLYCOL C9H20O4 TPG
2,2,5-TRIMETHYLHEXANE C9H20 225H
2,3,3-TRIMETHYLHEXANE C9H20 233H

2,3,5-TRIMETHYLHEXANE C9H20 235H 235MHX

2,4,4-TRIMETHYLHEXANE C9H20 244H 244MHX
3,3,4-TRIMETHYLHEXANE C9H20 334H 334MHX
3-METHYLOCTANE C9H20 3MO 3MOCTN
4-METHYLOCTANE C9H20 4MO 4MOCTN

2,6-DIMETHYLHEPTANE C9H20 26HP 26DMHP

2,4-DIMETHYL-3-ETHYLPENTANE C9H20 DMEP 24M3EP
n-NONANE C9H20 NONANE NONA NC9
3,3-DIETHYLPENTANE C9H20 33EP 33DEPN
3-ETHYLHEPTANE C9H20 3EHP 3EHEPT

2,2-DIMETHYL-3-ETHYLPENTANE C9H20 DM3E 22DM3EPN

2,2-DIMETHYLHEPTANE C9H20 22HP 22DMHP
2,2,3,3-TETRAMETHYLPENTANE C9H20 2233 2233MP
2,2,3,4-TETRAMETHYLPENTANE C9H20 2234 2234MP
2,2,4,4-TETRAMETHYLPENTANE C9H20 2244 2244MP

I-5-34 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
2,3,3,4-TETRAMETHYLPENTANE C9H20 2334 2334MP
2-METHYLOCTANE C9H20 2MO 2MOCTN
2,2,4-TRIMETHYLHEXANE C9H20 224H 224MHX
1-NONANOL C9H20O C9OH NONANOL NONLALC NALC
2-NONANOL C9H20O 2NONOL

2,6-DIMETHYL-4-HEPTANOL C9H20O 26DM4HP

n-NONYL MERCAPTAN C9H20S NONSH
n-NONYLAMINE C9H21N C9AMINE
TRIPROPYLAMINE C9H21N TRPAMINE
PERFLUORODECALIN C10F18 PFDCLN

PERFLUORODECANE C10F22 PFLRDECN

PYROMELLITIC ACID C10H6O8 PYROMELL
1-BROMONAPHTHALENE C10H7Br 1BRNAPH
1-CHLORONAPHTHALENE C10H7Cl 1CLNAPH
1-FLUORONAPHTHALENE C10H7F 1FNAPH

NAPHTHALENE C10H8 NPHT NAPHTHLN

6-METHYLQUINOLINE C10H9N 6MQUINLN
8-METHYLQUINOLINE C10H9N 8MQUINLN
2-NAPHTHYLAMINE C10H9N 2NAPAMIN
1-NAPHTHYLAMINE C10H9N 1NAPAMIN

4-METHYLQUINOLINE C10H9N 4MQUINLN

QUINALDINE C10H9N 2MQUINLN
2-METHYLINDENE C10H10 2MINDENE
m-DIVINYLBENZENE C10H10 MDVBNZN
1-METHYLINDENE C10H10 1MINDENE

DIMETHYL ISOPHTHALATE C10H10O4 DMIPHTH

DIMETHYL TEREPHTHALATE C10H10O4 DMTPH
DIMETHYL PHTHALATE C10H10O4 DMPT DMPTAT DMPHTHAT
ACETOACETANILIDE C10H11NO2 ACEACEAN
1,2,3,4-TETRAHYDRONAPHTHALENE C10H12 THNP 1234HNAP TETRALIN

2-PHENYLBUTENE-1 C10H12 2PB1

DICYCLOPENTADIENE C10H12 DCPD DICYCPD
cis-2-PHENYLBUTENE-2 C10H12 C2PHBUT2
trans-2-PHENYLBUTENE-2 C10H12 T2PHBUT2
ANETHOLE C10H12O ANETHOLE

Component Data Input Manual I-5-35

 Component Name Formula Library Name
n-PROPYL BENZOATE C10H12O2 PRBENZOA
DIALLYL MALEATE C10H12O4 DIALMAL
m-CYMENE C10H14 MCYM MCYMENE
1,2,3,5-TETRAMETHYLBENZENE C10H14 1235TMBZ
o-CYMENE C10H14 OCYM OCYMENE

p-CYMENE C10H14 PCYM PCYMENE

sec-BUTYLBENZENE C10H14 SBBZ SBBENZEN
p-DIETHYLBENZENE C10H14 14EZ 14EBENZN
tert-BUTYLBENZENE C10H14 TBBZ TBBENZEN
1-METHYL-2-PROPYLBENZENE C10H14 1M2PRBZ

1,2,3,4-TETRAMETHYLBENZENE C10H14 1234TMBZ

1,2,4,5-TETRAMETHYLBENZENE C10H14 TMBZ 1245MBNZ
3-ETHYL-o-XYLENE C10H14 12DM3EBZ
1-METHYL-3-PROPYLBENZENE C10H14 1M3PRBZ
n-BUTYLBENZENE C10H14 BBNZ BBENZENE

1-METHYL-4-PROPYLBENZENE C10H14 1M4PRBZ

o-DIETHYLBENZENE C10H14 ODEBZ 12DEBZ
ISOBUTYLBENZENE C10H14 IBBZ IBBENZEN
m-DIETHYLBENZENE C10H14 13DEBZ
5-ETHYL-m-XYLENE C10H14 5EMXYL

4-ETHYL-o-XYLENE C10H14 4EOXYL

2-ETHYL-m-XYLENE C10H14 2EMXYL
2-ETHYL-p-XYLENE C10H14 2EPXYL
4-ETHYL-m-XYLENE C10H14 4EMXYL
THYMOL C10H14O THYMOL

p-tert-BUTYLPHENOL C10H14O PTBUPH

p-tert-BUTYLCATECHOL C10H14O2 PTBUCAT
2-ACETOACETOXY ETHYL METHACRYLATE C10H14O5 2ACACEEM
N-BUTYLANILINE C10H15N BNLN BANLN BANILINE
N,N-DIETHYLANILINE C10H15N NNDEANLN

2,6-DIETHYLANILINE C10H15N 26DEAN

ADAMANTANE C10H16 ADAMANTA
beta-PHELLANDRENE C10H16 BPHELDR
alpha-TERPINENE C10H16 ATERP
gamma-TERPINENE C10H16 GTERP

I-5-36 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
D-LIMONENE C10H16 DLIMENE
TERPINOLENE C10H16 TERPOLIN
alpha-PINENE C10H16 PINENE APINENE
beta-PINENE C10H16 BPINENE
CAMPHENE C10H16 CAMPHENE

alpha-PHELLANDRENE C10H16 APHELDR

ETHYLENEDIAMINETETRAACETIC ACID C10H16N2O8 EDATAA
CAMPHOR C10H16O CAMPHOR
DIPROPYL MALEATE C10H16O4 DPMALATE
cis-DECAHYDRONAPHTHALENE C10H18 CISD CDECALIN

trans-DECAHYDRONAPHTHALENE C10H18 TRND TDECALIN

SEBACIC ACID C10H18O4 SEBACIC C10DHOAC
CAPRYLONITRILE C10H19N CPNR CAPNTR CAPNITRL
MALATHION C10H19O6PS2 MALTHION
sec-BUTYLCYCLOHEXANE C10H20 SBCH SBCYHXAN

1-DECENE C10H20 DEC1 1DECENE

tert-BUTYLCYCLOHEXANE C10H20 TBCH TBCYHXAN
ISOBUTYLCYCLOHEXANE C10H20 IBCH IBCYHXAN
n-BUTYLCYCLOHEXANE C10H20 BCH BCYHXAN
CYCLODECANE C10H20 CYCDECAN

1-DECANAL C10H20O DECANAL

L-MENTHOL C10H20O MENTHOL
ISOPENTYL ISOVALERATE C10H20O2 IPIVALRT
n-DECANOIC ACID C10H20O2 DECANOIC C10ACID
HEPTYL PROPIONATE C10H20O2 HPPRNT

PENTYL VALERATE C10H20O2 PNVALRAT

ETHYL OCTANOATE C10H20O2 EOCTNOAT
OCTYL ACETATE C10H20O2 OCACTAT
HEXYL BUTYRATE C10H20O2 HXBUTRAT
2-ETHYLHEXYL ACETATE C10H20O2 EHAC EHOAC 2EHACTAT

p-MENTHANE HYDROPEROXIDE C10H20O2 PMHYPROX

n-NONYL FORMATE C10H20O2 NOFORMT
DIETHYLENE GLYCOL MONOBUTYL ETHER C10H20O4 DEGMBEAC
ACETATE
4-METHYLNONANE C10H22 4MNON
5-METHYLNONANE C10H22 5MNON

Component Data Input Manual I-5-37

 Component Name Formula Library Name
2,2-DIMETHYLOCTANE C10H22 22DMO
2,3-DIMETHYLOCTANE C10H22 23DMOCT
2,4-DIMETHYLOCTANE C10H22 24DMOCT
2,5-DIMETHYLOCTANE C10H22 25DMOCT
2,6-DIMETHYLOCTANE C10H22 26DMOCT

2,7-DIMETHYLOCTANE C10H22 27DMOCT

3,3,5-TRIMETHYLHEPTANE C10H22 TMHP 335MHP
2,2,3,3-TETRAMETHYLHEXANE C10H22 TEMH 2233MHX
n-DECANE C10H22 DECA DECANE NC10
3-METHYLNONANE C10H22 3MN 3MNONANE

2-METHYLNONANE C10H22 2MNON

ISOPHORONEDIAMINE C10H22N2 IPDA IPDAMN IPHRDAMN
DI-n-PENTYL ETHER C10H22O DPNE DPNETHR
ISODECANOL C10H22O IDECANOL
DI-ISOPENTYL ETHER C10H22O DIPNETHR DIPNE

1-DECANOL C10H22O DALC DECANOL DECLALC

8-METHYL-1-NONANOL C10H22O 8M1C9OH
ETHYLENE GLYCOL 2-ETHYLHEXYL ETHER C10H22O2 EG2EHE
ETHYLENE GLYCOL DI-n-BUTYL ETHER C10H22O2 EGDBE
DIPROPYLENE GLYCOL t-BUTYL ETHER C10H22O3 DPGTBE

TRIPROPYLENEGLYCOL MONOMETHYL C10H22O4 TPGME

ETHER C10H22O5 TETGDME
TETRAETHYLENE GLYCOL DIMETHYL ETHER C10H22S C10SH
n-DECYL MERCAPTAN C10H22S DIPNSULF
DIISOPENTYL SULFIDE C10H23N DECAM C10AMINE
n-DECYLAMINE

DIAMYLAMINE C10H23N DAAM

DECAMETHYL TETRASILOXANE C10H30O3Si4 DMTSN
DECAMETHYL CYCLOPENTASILOXANE C10H30O5Si5 DMCPSLN
1-METHYLNAPHTHALENE C11H10 1MNP 1MNAPHTH
2-METHYLNAPHTHALENE C11H10 2MNP 2MNAPHTH

p-ISOPROPENYLSTYRENE C11H12 PISOPRST

n-BUTYL BENZOATE C11H14O2 BOBZ BUOBZAT BBENZOAT
n-PENTYLBENZENE C11H16 PNBZ PNBENZEN
p-tert-AMYLPHENOL C11H16O PTAMPHN
2-ETHYLHEXYL ACRYLATE C11H20O2 EHAA EHOACA 2EHACRAT

I-5-38 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
HEXYLCYCLOPENTANE C11H22 HXCP HXCYPNT
1-UNDECENE C11H22 UND1 1UNDECEN
1-UNDECANAL C11H22O C11ALD
HEXYL VALERATE C11H22O2 HXVALRAT
OCTYL PROPIONATE C11H22O2 OCPRPNT

UNDECANOIC ACID C11H22O2 C11ACID UNDCNOIC

ETHYL NONANOATE C11H22O2 ENONNOAT
n-DECYL FORMATE C11H22O2 DECFORMT
METHYL DECANOATE C11H22O2 MDECOATE
n-NONYL ACETATE C11H22O2 NONACTAT

n-UNDECANE C11H24 UNDC UNDECANE NC11

1-UNDECANOL C11H24O UNDECNOL
HEPTYL BUTYRATE C11H24O2 HPBUTRAT
UNDECYL MERCAPTAN C11H24S C11SH
UNDECYLAMINE C11H25N C11AMINE

1,5-NAPHTHALENE DIISOCYANATE C12H6N2O2 15NPDICY

ACENAPHTHALENE C12H8 ACENAPHT
DIBENZOFURAN C12H8O DBZFURAN
DIBENZOTHIOPHENE C12H8S DIBZTHIO
DIBENZOPYRROLE C12H9N CARBAZOL DBNZPYR

4,4’-DINITRODIPHENYLAMINE C12H9N3O4 44DNPHAM

ACENAPHTHENE C12H10 ACENAP
BIPHENYL C12H10 BIPH BIPHENYL
AZOBENZENE C12H10N2 AZOBNZ
o-NITRODIPHENYLAMINE C12H10N2O2 ONDPAM

p-NITRODIPHENYLAMINE C12H10N2O2 PNDPAM

DIPHENYL ETHER C12H10O DPHE DPHETHER
DIPHENYLAMINE C12H11N DPHAMINE
p-AMINODIPHENYL C12H11N PAMDP
1,3-DIPHENYLTRIAZENE C12H11N3 13DPTZN

p-AMINOAZOBENZENE C12H11N3 PABZ

2,6-DIMETHYLNAPHTHALENE C12H12 26DMNP
2,7-DIMETHYLNAPHTHALENE C12H12 27DMNP
2-ETHYLNAPHTHALENE C12H12 2ENP 2ENAPHTH
1-ETHYLNAPHTHALENE C12H12 1ENP 1ENAPHTH

Component Data Input Manual I-5-39

 Component Name Formula Library Name
p-AMINODIPHENYLAMINE C12H12N2 PAMDPHEN
BENZIDINE C12H12N2 BENZIDIN
HYDRAZOBENZENE C12H12N2 HYAZBZ
1,2,3-TRIMETHYLINDENE C12H14 123TMIND
DIETHYL PHTHALATE C12H14O4 DEPT DEPHTHAT

BIS-(2-HYDROXYETHYL) TEREPHTHALATE C12H14O6 BHET

CYCLOHEXYLBENZENE C12H16 CHXBNZ
p-tert-BUTYLSTYRENE C12H16 4TBUTSTY
4-ISOBUTYLSTYRENE C12H16 4IBUTSTY
p-tert-BUTYL ETHYLBENZENE C12H18 PTBUTEBZ

m-DIISOPROPYLBENZENE C12H18 MDIPBN

p-DIISOPROPYLBENZENE C12H18 PDIPBN
n-HEXYLBENZENE C12H18 HXBNZN
m-DIISOPROPYL BENZENE HYDROPEROXIDE C12H18O2 MDIBZPOX
P-DIISOPROPYLBENZENE HYDROPEROXIDE C12H18O2 PDIBZPOX

2-CYCLOHEXYL CYCLOHEXANONE C12H20O 2CYHCYHO

DIBUTYL MALEATE C12H20O4 DBUTMAL
1,1-PEROXYDICYCLOHEXYLAMINE C12H21NO2 PDCA 11PDCA 11PXDCHA
11-CYANOUNDECANOIC ACID C12H21NO2 CUDA 11CNUDAC 11CN11AC
BICYCLOHEXYL C12H22 BICHXL BICYHXL

SUCROSE C12H22O11 SUCROSE

DICYCLOHEXYLAMINE C12H23N DCHAM
HEPTYLCYCLOPENTANE C12H24 HPCP HPCYPT
1-DODECENE C12H24 DDC1 1DODECEN
1-DODECANAL C12H24O C12ALD DODECAL

n-DODECANOIC ACID C12H24O2 DDAC LAURIC HDDAC HODDAC

HEPTYL VALERATE C12H24O2 HPVALRAT
DECYL ACETATE C12H24O2 DECACTAT
12-AMINODODECANOIC ACID C12H25NO2 ADAC 12AMDDAC 12AM12AC
n-DODECANE C12H26 DDEC DODECANE NC12

2,2,4,6,6-PENTAMETHYLHEPTANE C12H26 PMHP 22466MHP

DI-n-HEXYL ETHER C12H26O DHXE HXETHER HXE
1-DODECANOL C12H26O DODA DODECNOL DODECALC
OCTYL BUTYRATE C12H26O2 OCBUTRAT
DIETHYLENE GLYCOL DI-n-BUTYL ETHER C12H26O3 DEGDBE

I-5-40 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
n-DODECYL MERCAPTAN C12H26S C12SH C12THIOL
tert-DODECYL MERCAPTAN C12H26S TC12SH
TRI-n-BUTYL BORATE C12H27BO3 TBBORATE
DODECYLAMINE C12H27N C12AMINE LAURAM
TRI-n-BUTYLAMINE C12H27N TBAM TRBAMIN TRBAMINE

DODECAMETHYL PENTASILOXANE C12H36O4Si5 DDMPSN

DODECAMETHYLCYCLOHEXASILOXANE C12H36O6Si6 DDMCHSLN
ACRIDINE C13H9N ACRIDINE
2,6-DIETHYLNAPHTHALENE C14H16 26DENP
FLUORENE C13H10 FLUORENE
BENZOPHENONE C13H10O BNZPHENO

DIPHENYLMETHANE C13H12 DPHM DPHMETHN

N-METHYL DIPHENYLAMINE C13H13N NMDPHAMN
2-PROPYLNAPHTHALENE C13H14 2PNP 2PRNAPHT
1-PROPYLNAPHTHALENE C13H14 1PNP 1PRNAPHT
IBUPROFEN C13H18O2 IBUPROFN

n-HEPTYLBENZENE C13H20 C7BZ

OCTYLCYCLOPENTANE C13H26 OCP OCCYPNTN
1-TRIDECENE C13H26 TDC1 1TRDECEN
1-TRIDECANAL C13H26O C13ALD
OCTYL VALERATE C13H26O2 OCVALRAT

n-TRIDECANOIC ACID C13H26O2 C13ACID TRDCNOIC

n-BUTYL NONANOATE C13H26O2 NBNONATE
METHYL DODECANOATE C13H26O2 MLAURATE
n-TRIDECANE C13H28 TRDC TRIDECAN NC13
1-TRIDECANOL C13H28O 1TRDECNL

ANTHRAQUINONE C14H8O2 ANTQUIN

ANTHRACENE C14H10 ANTH ANTHRCEN
DIPHENYLACETYLENE C14H10 DPHACET TOLANE
PHENANTHRENE C14H10 PHAN PHNANTHR
BENZOYL PEROXIDE C14H10O4 BZPOX

trans-STILBENE C14H12 TSTILBEN

cis-STILBENE C14H12 CSTILBEN
BENZYL BENZOATE C14H12O2 BNZBZOAT
1,1-DIPHENYLETHANE C14H14 DPHENET
1,2-DIPHENYLETHANE C14H14 12DPHNLE

Component Data Input Manual I-5-41

 Component Name Formula Library Name
DIBENZYL ETHER C14H14O DBZLETHR
DIBENZYLAMINE C14H15N DBZAMIN
1-n-BUTYLNAPHTHALENE C14H16 1BNP 1BNAPHTH
2-BUTYLNAPHTHALENE C14H16 2BNP 2BNAPHTH
DIPROPYL PHTHALATE C14H18O4 DPPHTH

DIAMANTANE C14H20 DIAMTANE

n-OCTYLBENZENE C14H22 DIPPHTH
p-tert-OCTYLPHENOL C14H22O PTOPHN
1-TETRADECENE C14H28 TED1 1TEDECEN
NONYLCYCLOPENTANE C14H28 NOCP NOCYPNTN

n-TETRADECANOIC ACID C14H28O2 MYRISTIC C14ACID

n-TETRADECANE C14H30 TDCN TETDECAN NC14
1-TETRADECANOL C14H30O TETDCNOL
TETRADECYLAMINE C14H31N C14AMINE
TETRADECAMETHYL HEXASILOXANE C14H42O5Si6 TDMHSLN

DIPHENYLMETHANE-4,4’-DIISOCYANATE C15H10N2O2 DPM44DCN

1-PHENYLINDENE C15H12 1PLIND
4-ISOPROPYL DIPHENYL C15H16 4IPDPH
p-CUMYLPHENOL C15H16O PCPH PCPHENOL PCUPHNOL
BISPHENOL A C15H16O2 BSPHNOLA

1-n-PENTYLNAPHTHALENE C15H18 1PNAP

n-NONYLBENZENE C15H24 C9BZ
2,6-DI-tert-BUTYL-p-CRESOL C15H24O BHT STAVOX
NONYLPHENOL C15H24O C9PHNOL
1-PENTADECENE C15H30 PDC1 1PNDECEN

DECYLCYCLOPENTANE C15H30 DCCP DCCYPNTN

PENTADECANOIC ACID C15H30O2 C15ACID PNDCNIOC
n-PENTADECANE C15H32 PNDC PENDECAN NC15
1-PENTADECANOL C15H32O PNTDECNL
TRIAMYLAMINE C15H33N TAAM

FLUORANTHENE C16H10 FLUANTHE

PYRENE C16H10 PYRENE
1-PHENYLNAPHTHALENE C16H12 1PHNAP
1-n-HEXYLNAPHTHALENE C16H20 1HNP 1HXNAPHT
2-HEXYLNAPHTHALENE C16H20 2HNP 2HXNAPHT

I-5-42 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
DIISOBUTYL PHTHALATE C16H22O4 DIBPHTAT
DIBUTYL PHTHALATE C16H22O4 DBPT DBPHTHAT
1-n-HEXYL-1,2,3,4- C16H24 NC6THNP
TETRAHYDRONAPHTHALENE C16H26 C10BNZN
n-DECYLBENZENE C16H32 C10CYH
n-DECYLCYCLOHEXANE

1-HEXADECENE C16H32 HDC1 1HXDECEN

n-HEXADECANOIC ACID C16H32O2 C16ACID PALMITIC
n-HEXADECANE C16H34 HXDC HXDECANE NC16
1-HEXADECANOL C16H34O HXDECNOL
DI-n-OCTYL ETHER C16H34O DOCTE

HEXADECAMETHYL HEPTASILOXANE C16H48O6Si7 HDMHSLN

n-UNDECYLBENZENE C17H28 C11BZ
DODECYLCYCLOPENTANE C17H34 DDCP DDCYPNTN
1-HEPTADECENE C17H34 HPD1
n-HEPTADECANOIC ACID C17H34O2 C17ACID MARGARIC

ISOPROPYL MYRISTATE C17H34O2 ISOPMYRI

n-HEPTADECANE C17H36 HPDC HDECANE NC17
1-HEPTADECANOL C17H36O HPDA HPDECNOL HPDECALC
CHRYSENE C18H12 CHRYSENE
4,4’-DINITROTRIPHENYLAMINE C18H13N3O4 44DNTPAM

p-TERPHENYL C18H14 PTPH PTERPHNL

m-TERPHENYL C18H14 MTPH MTERPHNL
o-TERPHENYL C18H14 OTPH OTERPHNL
TRIPHENYLPHOSPHINE OXIDE C18H15OP TPHPHOX
TRIPHENYL PHOSPHATE C18H15O4P TPHPHOS

TRIPHENYLPHOSPHINE C18H15P TPHPHSPN

N,N’-DIPHENYL-p-PHENYLENEDIAMINE C18H16N2 NNDPPDA
2,4-DIPHENYL-4-METHYLPENTENE-1 C18H20 24DPH4MP
2,3-DIMETHYL-2,3-DIPHENYLBUTANE C18H22 DM23DPB
DICUMYL PEROXIDE C18H22O2 DCPEROX

n-DODECYLBENZENE C18H30 DDBZ DODBNZ

LINOLENIC ACID C18H30O2 LINOLENI
LINOLEIC ACID C18H32O2 LINOLEIC
OLEIC ACID C18H34O2 OLEIC OLEHOAC
DIBUTYL SEBACATE C18H34O4 DC4SEBCA

Component Data Input Manual I-5-43

 Component Name Formula Library Name
DIHEXYL ADIPATE C18H34O4 DHEXADP
TRIDECYLCYCLOPENTANE C18H36 TRCP TDCYPNTN
1-OCTADECENE C18H36 OCD1 1OCDECEN
STEARIC ACID C18H36O2 STEARIC C18ACID
n-OCTADECANE C18H38 OCDC OCTDECAN NC18

DINONYL ETHER C18H38O DNONETH

1-OCTADECANOL C18H38O 1ODA 1OCDCNOL 1OCDCALC
OCTADECAMETHYL OCTASILOXANE C18H54O7Si8 ODMOSLN
TRIPHENYLMETHANE C19H16 TRIPHM
2-NONYLNAPHTHALENE C19H26 2NNP 2NONAPHT

1-n-NONYLNAPHTHALENE C19H26 1NNP 1NNAPHTH

n-TRIDECYLBENZENE C19H32 C13BNZN
METHYL OLEATE C19H36O2 MOLEATE
1-NONADECENE C19H38 NONDE1
TETRADECYLCYCLOPENTANE C19H38 TDCP TEDCYPNT

NONADECANOIC ACID C19H38O2 C19ACID

n-NONADECANE C19H40 NODC NONDECAN NC19
1-NONADECANOL C19H40O NONDECNL
TRIPHENYLETHYLENE C20H16 TRIPHET
1,1,2-TRIPHENYLETHANE C20H18 TPHET

1-n-DECYLNAPHTHALENE C20H28 C10NAPH

ABIETIC ACID C20H30O2 ABIETIC
DEHYDROABIETYLAMINE C20H31N DHABIEAM
n-TETRADECYLBENZENE C20H34 C14BENZ
DIOCTYLSODIUM SULFOSUCCINATE C20H37NaO7S DONASSUC

CETYL METHACRYLATE C20H38O2 CETMACRY

PENTADECYLCYCLOPENTANE C20H40 PDCP PNDCYPNT
1-EICOSENE C20H40 1EICOSE
n-EICOSANIC ACID C20H40O2 C20ACID
n-EICOSANE C20H42 EICS EICOSANE NC20

1-EICOSANOL C20H42O 1EIC 1EICNOL 1EICLALC

DIISODECYL PHTHALATE C20H46O4 DISC10PT
TRI-o-CRESYL PHOSPHATE C21H21O4P TCRSPHS
n-PENTADECYLBENZENE C21H36 C15BENZ
HEXADECYLCYCLOPENTANE C21H42 HDCP HXDCYPNT

I-5-44 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
HENEICOSANE C21H44 NC21 HENEICOS
DIHEPTYL PHTHALATE C22H34O4 DHP
n-HEXADECYLBENZENE C22H38 C16BENZ
DI(2-ETHYLHEXYL)ADIPATE C22H42O4 OCTADIPT
BEHENIC ACID C22H44O2 BEHENIC C22ACID

n-BUTYL STEARATE C22H44O2 BUSTRAT

DOCOSANE C22H46 NC22 DOCOSAN
n-HEPTADECYLBENZENE C23H40 C17BENZ
TRICOSANE C23H48 NC23 TRICOSAN
DIISOOCTYL PHTHALATE C24H38O4 DIOP DIOPHTAT

DIOCTYL PHTHALATE C24H38O4 D2EHPHAT

DIOCTYL PHTHALATE C24H38O4 DOP DOPHTH
DIOCTYL TEREPHTHALATE C24H38O4 DOTERP
n-OCTADECYLBENZENE C24H42 C18BENZ
DINONYLPHENOL C24H42O DC9PHEN

TETRACOSANE C24H50 NC24 TETCOSAN

TETRAPHENYLMETHANE C25H20 TETPHM
n-PENTACOSANE C25H52 NC25
TETRAPHENYLETHYLENE C26H20 TETPNETE
1,1,2,2-TETRAPHENYLETHANE C26H22 TETPHET

DI-n-NONYL PHTHALATE C26H42O4 DNP

n-HEXACOSANE C26H54 NC26
CHOLESTEROL C27H46O CHOLESRL
n-HEPTACOSANE C27H56 NC27
DIDECYL PHTHALATE C28H46O4 DDPT DDPHTHAT

n-OCTACOSANE C28H58 NC28

n-NONACOSANE C29H60 NC29
SQUALANE C30H62 SQUALANE
n-TRIACONTANE C30H62 NC30
n-DOTRIACONTANE C32H66 NC32

n-HEXATRIACONTANE C36H74 NC36

CALCIUM Ca CALCIUM
CALCIUM CHLORIDE CaCl2 CACL2
CALCIUM HYPOCHLORITE CaCl2O2 CAHYPCLD
CALCIUM FLUORIDE CaF2 CAF2

Component Data Input Manual I-5-45

 Component Name Formula Library Name
CALCIUM HYDROXIDE CaH2O2 CAHYDROX
CALCIUM OXIDE CaO CAO
CALCIUM SULFATE CaO4S CASO4
CUPROUS CHLORIDE ClCu CUCL
PERCHLORYL FLUORIDE ClFO3 PERCLFL

HYPOCHLOROUS ACID ClHO HCLO

CHLOROSULFONIC ACID ClHO3S HCLSO3
PERCHLORIC ACID ClHO4 HCLO4
AMMONIUM CHLORIDE ClH4N NH4CL
HYDROXYLAMINE HYDROCHLORIDE ClH4NO HYDAMHCL

AMMONIUM PERCHLORATE ClH4NO4 NH4CLO4

POTASSIUM CHLORIDE ClK KCL
POTASSIUM CHLORATE ClKO3 KCLO3
NITROSYL CHLORIDE ClNO NOCL NITRSLCL
SODIUM CHLORIDE ClNa NACL

SODIUM HYPOCHLORITE ClNaO NACLO

SODIUM CHLORATE ClNaO3 NACLO3
CHLORINE DIOXIDE ClO2 CLO2
CHLORINE Cl2 CL2 CHLORINE
CUPRIC CHLORIDE Cl2Cu CUCL2

DICHLOROSILANE Cl2H2Si DCLSILA

THIONYL CHLORIDE Cl2OS THIOCL
SULFURYL CHLORIDE Cl2O2S SULNYCL
SULFUR DICHLORIDE Cl2S SULFDICL
GALLIUM TRICHLORIDE Cl3Ga GACL3

TRICHLOROSILANE Cl3HSi TRCLSIL

NITROGEN TRICHLORIDE Cl3N NCL3
PHOSPHORUS OXYCHLORIDE Cl3OP POCL3
VANADIUM OXYTRICHLORIDE Cl3OV VOCL3
PHOSPHORUS TRICHLORIDE Cl3P PHOSTRCL

PHOSPHORUS THIOCHLORIDE Cl3PS PSCL3

ANTIMONY TRICHLORIDE Cl3Sb ANTRICL
TITANIUM TRICHLORIDE Cl3Ti TICL3
SILICON TETRACHLORIDE Cl4Si SITC SICL4 SITETRCL
STANNIC CHLORIDE Cl4Sn SNCL4

I-5-46 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
TITANIUM TETRACHLORIDE Cl4Ti TICL4
VANADIUM TETRACHLORIDE Cl4V VCL4
PHOSPHORUS PENTACHLORIDE Cl5P PCL5
CHROMIUM TRIOXIDE CrO3 CRO3
SODIUM DICHROMATE Cr2Na2O7 NADCRMAT

CESIUM Cs CESIUM CAESIUM

CUPRIC SULFATE CuO4S CUSO4
DEUTERIUM D2 D2 DEUTRIUM
DEUTERIUM OXIDE D2O D2O DTRIUMOX
FLUOSULFONIC ACID FHO3S HFSO3

SODIUM FLUORIDE FNa NAF

FLUORINE F2 F2 FLUORINE
OXYGEN FLUORIDE F2O OF2
NITROGEN TRIFLUORIDE F3N NF3 NITRIF
TETRAFLUOROHYDRAZINE F4N2 TETFHYD

SILICON TETRAFLUORIDE F4Si SIF4

NIOBIUM PENTAFLUORIDE F5Nb NBF5 NIOPNF
SULFUR HEXAFLUORIDE F6S SF6 SULFHXF
URANIUM HEXAFLUORIDE F6U UF6
IRON Fe IRON FE

FERROUS OXIDE FeO FEO

FERROUS SULFATE FeO4S FESO4
FERRIC OXIDE Fe2O3 FE2O3
GERMANIUM Ge GERMANM
GERMANIUM TETRAHYDRIDE GeH4 GEH4

HYDROGEN BROMIDE HBr HBR HYBROMID

HYDROGEN CHLORIDE HCl HCL HYCHLORD
HYDROGEN DEUTERIDE HD HD
HYDROGEN FLUORIDE HF HF HYFLUORD
HYDROGEN IODIDE HI HI HYIODIDE

POTASSIUM HYDROXIDE HKO KOH

DIPOTASSIUM PHOSPHATE HK2O4P DPOPHOS
NITROUS ACID HNO2 HNO2
NITRIC ACID HNO3 HNO3 NITRIC
NITROSYLSULFURIC ACID HNO5S NSYLS

Component Data Input Manual I-5-47

 Component Name Formula Library Name
SODIUM HYDROXIDE HNaO NAOH
SODIUM BISULFITE HNaO3S NAHSO3
SODIUM BISULFATE HNaO4S NAHSO4
DISODIUM PHOSPHATE HNa2O4P DNAPHOS
HYDROGEN H2 H2 HYDROGEN

HYDROGEN(PARA) H2 H2PARA
SODIUM AMIDE H2NNa NANH2
MONOSODIUM PHOSPHATE H2NaO4P NAH2PO4
WATER H2O H2O WATER H20
HYDROGEN PEROXIDE H2O2 H2O2 HYPEROXD

SULFURIC ACID H2O4S H2SO4 SULFURIC

HYDROGEN SULFIDE H2S H2S HYSULFID
HYDROGEN SELENIDE H2Se SELANE
AMMONIA H3N NH3 AMMONIA
HYDROXYLAMINE H3NO HYDROAM

SULFAMIC ACID H3NO3S SULFAMAC

HYPOPHOSPHOROUS ACID H3O2P H3PO2
PHOSPHOROUS ACID H3O3P H3PO3
PHOSPHORIC ACID H3O4P H3PO4
PHOSPHINE H3P PHOSPHIN

HYDRAZINE H4N2 N2H4 HYDRAZIN

AMMONIUM NITRATE H4N2O3 NH4N2O3
SILANE H4Si SILANE
AMMONIUM HYDROXIDE H5NO NH5O
AMMONIUM BISULFITE H5NO3S NH5SO3

AMMONIUM BISULFATE H5NO4S NH5SO4

AMMONIUM PHOSPHATE H6NO4P NH6PO4
DISILANE H6Si2 DISILANE
AMMONIUM SULFITE H8N2O3S AMSULFIT
AMMONIUM SULFATE H8N2O4S AMSULFAT

DIAMMONIUM PHOSPHATE H9N2O4P DAMPHOS

HELIUM-4 He HE HE4 HELIUM HELIUM4
HELIUM-3 He HELIUM3
MERCURY Hg MERCURY
IODINE I2 I2 IODINE

I-5-48 Pure Component Library — Sorted by Formula

Component Name Formula Library Name
POTASSIUM IODIDE IK KI
SODIUM IODIDE INa NaI
POTASSIUM K K
KRYPTON Kr KR KRYPTON
LITHIUM Li LITHIUM

ALPHANOL MIXTURE ALPH ALPHANOL

THERMINOL 44 MIXTURE T44 THRMNL44
THERMINOL VP-1 MIXTURE VP1 THRMVP-1
AIR MIXTURE AIR
THERMINOL 59 MIXTURE T59 THRMNL59
THERMINOL 60 MIXTURE T60 THRMNL60

THERMINOL 66 MIXTURE T66 THRMNL66

THERMINOL 75 MIXTURE T75 THRMNL75
DOWTHERM G MIXTURE DTG DOWG DOWTHRM
DOWTHERM HT MIXTURE DTHT DOWHT G
DOWTHERM J MIXTURE DTJ DOWJ DOWTHHT
DOWTHRM
J

DOWTHERM LF MIXTURE DTLF DOWLF DOWTHLF

THERMINOL 55 MIXTURE T55 THRMNL55
DOWTHERM A MIXTURE DTA DOWA DOWTHRM
MAGNESIUM NITRATE MgN2O6 MGNITR A
MAGNESIUM OXIDE MgO MGO

MAGNESIUM SULFATE MgO4S MGSO4

SODIUM NITRITE NNaO2 NANO2
SODIUM NITRATE NNaO3 NANO3
NITRIC OXIDE NO NO NITROXID
NITROGEN DIOXIDE NO2 NO2 NITRDIOX

NITROGEN N2 N2 NITROGEN
NITROUS OXIDE N2O N2O NITRSOXD
NITROGEN TRIOXIDE N2O3 NITTO
NITROGEN TETROXIDE N2O4 DNTETOX
NITROGEN PENTOXIDE N2O5 NITPO

SODIUM Na NA SODIUM
SODIUM PEROXIDE Na2O2 NA2O2
SODIUM THIOSULFATE Na2O3S2 NA2S2O3
SODIUM SILICATE Na2O3Si NASILICA
SODIUM SULFATE Na2O4S NA2SO4

Component Data Input Manual I-5-49

 Component Name Formula Library Name
SODIUM HYDROSULFITE Na2O4S2 NA2S2O4
SODIUM SULFIDE Na2S NA2S
TRISODIUM PHOSPHATE Na3O4P TNAPHOS
TETRASODIUM PYROPHOSPHATE Na4O7P2 TTNAPHOS
SODIUM TRIPOLYPHOSPHATE Na5O10P3 NATPPHOS

SODIUM HEXAMETAPHOSPHATE Na6O18P6 NAHMPHOS

NEON Ne NEON NE
OXYGEN O2 O2 OXYGEN
SULFUR DIOXIDE O2S SO2 SULFDIOX
SILICON DIOXIDE O2Si SIO2

TITANIUM DIOXIDE O2Ti TIO2

ZINC OXIDE OZn ZNO
OZONE O3 O3 OZONE
SULFUR TRIOXIDE O3S SO3 SULFTROX
ZINC SULFATE O4SZn ZNSO4

PHOSPHORUS PENTOXIDE O10P4 PPO RUBIDIUM

PHOSPHORUS P PHOSPHRS
PHOSPHORUS PENTASULFIDE P4S10 PPS
RUBIDIUM Rb RB
SULFUR S SULFUR

ANTIMONY TRICHLORIDE SbCl3 SBCL3

SILICON Si SILICON
VANADIUM V VANADIUM
XENON Xe XE XENON
ZINC Zn ZINC

I-5-50 Pure Component Library — Sorted by Formula

 Chapter 6
Petroleum Component Properties

General Information
Petroleum components may be defined on the PETROLEUM
statement (Chapter 2), or derived from assay stream data (Chapter
32 of the PRO/II Keyword Manual). They are characterized by the
program to generate pseudocomponent properties according to the
methods described in this chapter. Although the default
characterization methods are suitable for most petroleum
applications, the user has the flexibility to choose other methods, if
desired.

Input Description
Petroleum Component Characterizations (optional)

CUTPOINTS TBPCUTS(unit)= t0, t1, ncuts {/t2, ncuts/...},

{CUTSET=SIMSCI}, {BLEND=name}, {DEFAULT}
CUTPOINTS TBPCUTS(F)=100,800,28/1200,8/1600,4 (default)
or equivalent in SI and Metric units
This statement is optional and is used to define TBP cut points for
petroleum components derived by the program from input stream
ASTM/TBP data. The temperature dimension defaults to problem
units.

TBPCUTS Defines the TBP cut points for petroleum components.

t0, t1 Beginning and ending temperatures
for the first group of cut points.

Component Data Input Manual I-6-1

 tn The ending temperature for the current
group of cut points. The beginning
temperature will be tn-1.
ncuts An integer value representing the
number of cuts in each group. The
default is 1. The maximum value is
unlimited.
CUTSET This keyword selects the default set of cutpoints.
SIMSCI The default SIMSCI cutpoint set.
BLEND This keyword designates a blend name. If a
CUTPOINTS statement without the BLEND keyword is
given, it becomes the default cutpoint range. All blends
not defined with CUTPOINTS statements will use this
statement instead. This is exactly equivalent to
providing a TBPCUTS statement in versions of PRO/II
prior to v3.3. See Chapter 32 of the PRO/II Keyword
Manual for more information.
NAME A blend name. It should contain a
maximum of 12 characters, and
should not contain any embedded
blanks. Each PROPERTY statement in
the Stream Data Category of input with
a BLEND or XBLEND entry of “name”
will use the cut points generated by
the CUTPOINTS statement with
BLEND = “name”.
DEFAULT This keyword designates the default blend. Any assay
stream without a blend name will be assigned to the
default blend.

Note: It is not necessary to have a CUTPOINTS statement for

every blend. If the CUTPOINTS statement is not present, the
standard default cut points will be used. The PROPERTY
statement causes the components to be loaded into the blend. The
CUTPOINTS statement BLEND name designation does not cause
the components to be loaded up into the blend.

The user should try to define the temperatures such that they
encompass the TBP ranges for all stream assay data. If not, the
portions outside the defined temperature ranges will be included
with the first and last components. For details of entering the stream
assay data, see Chapter 32 of the PRO/II Keyword Manual.

I-6-2 Petroleum Component Properties

 ASSAY FIT= SPLINE or QUADRATIC or PDF(NONE, IP, EP, BOTH),
CHARACTERIZE= SIMSCI or CAVETT or LK, MW= SIMSCI
or EXTAPI or CAVETT, CONVERSION= API87 or API63 or
EDOK,
GRAVITY= WATSONK or PRE301,
{TBPIP= 1, TBPEP= 98}, {NBP=LV or MID}
This statement is optional and is used to select various calculational
methods pertaining to petroleum characterization.

FIT Select the curve fitting procedure for user supplied

assay data. From these curves, the amounts of
pseudocomponents boiling in the cut ranges specified
by the TBPCUTS statement can be determined by
integration. The methods are explained below:
SPLINE Cubic spline fits for all internal points
and normal probability distribution for
extrapolation beyond the first and last
data points. Constant first and second
derivatives at the nodes are assumed.
This method is default.
QUADRATIC Successive quadratic approximations
to the shape of the input assay curve
are made.
PDF (NONE A Probability Density Function is fitted
or IP or EP by least squares techniques to all
or BOTH) points on the curve supplied. The
argument indicates how the end points
should be treated during curve fitting.
The default of NONE means that
neither the initial point (IP) nor the end
point (EP) are to be considered fixed
points. Entering IP or EP or BOTH will
cause the fitting program to consider
the initial, end, or both as fixed, and
the resulting curve will pass through
the specified point or points. If the
initial or end point is not defined for an
assay, and the IP, EP or BOTH entry is
used, the curve will first extrapolate
linearly to the undefined end point and
then hold this point fixed for the PDF
fitting.
CHARACTERIZE This entry defines the methods for calculating
pseudocomponent critical properties and enthalpy
curves. The allowable entries are:

Component Data Input Manual I-6-3

 SIMSCI A SimSci developed method (also
known as the Twu method) is used to
predict the properties listed above.
This is the default method.
CAVETT Critical constants, TC, PC, ZC and ideal
gas enthalpies, are calculated with
CAVETT method. Yen-Alexander is
used for vapor pressure. The Edmister
method is used for acentric factor.
LK Lee-Kesler method is used to predict
the properties listed above.
MW This entry is used to select the method for estimating
molecular weight from boiling point and Watson K-
value in the absence of user supplied molecular
weights.
SIMSCI This is the default method. It was
developed by SimSci to match the API
Technical Data Book method for 300 to
800 F boiling components, and it
better matches the available field data,
both above and below that
temperature range.
EXTAPI 1980 API Technical Data Book method
with adjustment for components
boiling below 300 F to better match
known pure component data.
CAVETT Old (pre-1980) API Technical Data
Book method.
CONVERSION This entry is used to select the method for converting
between ASTM-D86 and TBP distillation curves.
API87 The 1987 API Technical Data Book
method (default).
API63 The Edmister correlations
recommended in the API Technical
Data Book prior to 1987.
EDOK The Edmister-Okamoto correlation.
GRAVITY This entry is used to designate the method for
assigning gravities to each petroleum component set
of a given assay stream when only the average gravity
is given.
WATSONK Assumes constant Watson K for all
components based on TBP
temperatures.

I-6-4 Petroleum Component Properties

 PRE301 This method assumes constant
Watson K for all components based on
ASTM temperatures. This option
provides compatibility with the
PROCESS flowsheet simulator prior to
PRO/II v3.01.
TBPIP=1, These values define the volume percents for
TBPEP=98 determining the initial point (IP) and end point (EP)
temperatures when specifying streams and reporting
assay curves at output time. The initial point must be
within the range 0.01-5%. The endpoint must be
between 95-99.99%. Defaults are 1% and 98%
respectively. As the IP and EP approach the theoretical
limits of 0% and 100%, the points are increasingly
unstable and non-reproducible.
NBP This entry is used to designate the method used for
calculating the normal boiling point of narrow cuts.
LV NBP calculated from the volume
average. This is the default.
MID NBP calculated from the midpoint of
the initial and final boiling points of the
narrow cut.

Component Definition for Synfuel Components (optional)

SYNCOMP COMP#, {NAME, MW, DENS}, NBP,
{TYPE, ZNUM, CNUM}

SYNCOMP Supplies data for a synfuel component of a specific type.

COMP# This entry specifies the number of the

component in sequence. This entry is
required.
NAME This entry supplies the component name
and may contain up to 12 alphanumeric
characters. This entry is optional.
MW The component molecular weight. This
entry is optional.
DENS This entry supplies the standard liquid
density of the component. The dimensional
units of the density are the same as that
given using the XDENS keyword on the
DIMENSION statement in the General Data
Category of input. This entry is optional.

Component Data Input Manual I-6-5

 NBP This entry supplies the normal boiling point
of the component. The dimensional units
are the same as the problem input
temperature units. This entry is required.
TYPE This optional entry specifies the
component type number 1 to 12 described
below:
1 - Paraffins
2 - Olefins
3 - Naphthenes
4 - Aromatics
5 - Naphthenoaromatics
6 - Cyclopentanes
7 - Cyclohexanes
8 - Furans, Benzofurans, Dibenzofurans
9 - Phenols, Naphthols
10 - Pyrroles, Indoles, Carbazoles
11 - Pyridenes, Quinolines, Acridines
12 - Thiophenes, Benzothiophenes,
Dibenzothiophenes
ZNUM This supplies the hydrogen deficiency
number as given by:
CnH2n+ZNUM
CNUM This entry specifies the carbon number
given by n in the formula above.

For the SYNCOMP statement, the NBP entry plus at least two of
the other five entries from the above list are always required. If the
user supplies more than two entries from the list above along with
the required NBP entry, the program will use the following
hierarchy in accepting data:

Hierarchal Data Supplied Order

1. TYPE + CNUM
2. TYPE + ZNUM
3. TYPE + DENS
4. TYPE + MW
5. ZNUM + CNUM
6. ZNUM + DENS

I-6-6 Petroleum Component Properties

 7. ZNUM + MW
8. CNUM + DENS
9. CNUM + MW
10. MW + DENS
For example, the user defines a naphthenoaromatic-type component
(SYN01) with a molecular weight of 700, normal boiling point of
950 F and a carbon number of 22 using the following statement:
SYNCOMP 1,SYN01,700,,950,5,,22
The user has supplied values for NBP, TYPE, CNUM, and MW.
Only the NBP, TYPE, and CNUM data are therefore accepted using
the hierarchal rules previously outlined. The MW data may thus be
changed to produce a consistent set of data with no conflicts.

Note: Commas must be retained when supplying data using

SYNCOMP statement so that the order of the entries is preserved.
Note: If the user does not specify the TYPE, the program will
choose the component type that best fits the data supplied.

SYNLIQ(W or V or M) COMP#, NAME, MW, DENS,

NBP, P, O, N, A

SYNLIQ Supplies data for a synfuel component that is a

mixture of different petroleum types. All entries are
required.
COMP# This entry specifies the number of the
component in sequence. This entry
is required.
NAME This entry supplies the component
name and may contain up to 12
alphanumeric characters. This entry
is required.
MW The component molecular weight.
This entry is required.
DENS This entry supplies the standard
liquid density of the component. The
dimensional units of the density are
the same as that given using the
XENS keyword on the DIMENSION
statement in the General Data
Category of input. This entry is
required.

Component Data Input Manual I-6-7

 NBP This entry supplies the normal boiling
point of the component. The
dimensional units are the same as the
problem input temperature units.
This entry is required.
P This required entry specifies the
percent paraffins contained in the
component. The basis corresponds
to the units given in the qualifier for
the SYNLIQ keyword. Weight basis is
the default.
O This required entry specifies the
percent olefins contained in the
component. The basis corresponds
to the units given in the qualifier for
the SYNLIQ keyword. Weight basis is
the default.
N This required entry specifies the
percent naphthenes contained in the
component. The basis corresponds
to the units given in the qualifier for
the SYNLIQ keyword. Weight basis is
the default.
A This required entry specifies the
percent aromatics contained in the
component. The basis corresponds
to the units given in the qualifier for
the SYNLIQ keyword. Weight basis is
the default.

Note: The percent paraffins, olefins, naphthenes, and aromatics

(PONA) must sum to 100% within tolerance. Otherwise the
program will issue an error message.

The program will issue a warning message if the supplied

composition and normal boiling point do not predict the molecular
weight and specific gravity within 5%.

Examples 6.1: Defining TBP Cutpoints

All assay streams are to be divided into pseudocomponents with the
following cutpoints:

TBP Range (F) Width of Desired Cuts (F) Number of Cuts

100 - 800 35 20

I-6-8 Petroleum Component Properties

 800 -1200 50 8

CUTPOINTS TBPCUTS = 100,800,20/1200,8

Note that portions of the assay boiling under 100 F will be included
in the first cut, and those beyond 1200 F will be included in the last
cut.

6.2: Set Characterization Defaults

Use quadratic curve fitting, Cavett characterization, the older
(1963) API conversion correlations, and adjust the TBP end point
calculations to be made at 99%.
ASSAY FIT= QUADRATIC, CHARACTERIZE= CAVETT, &
CONVERSION= API63, TBPEP= 99

Component Data Input Manual I-6-9

I-6-10 Petroleum Component Properties
 Chapter 7
Solid Component Properties

Note: Solid Components are not recommended with the pressure

drop correlations built into NETOPT. Users can create their own
pressure drop correlations to handle solids using NETOPT's user-
added subroutine feature.

General Information
Components that can exist in the solid phase are identified on the
PHASE statement. They may be “molecular” (molecular weights
are given), or “non-molecular” (molecular weights are not given).
Molecular solid components may exist in any phase, but must be
given sufficient component properties to support the
thermodynamic generators used to predict multi-phase behavior.
Non-molecular solids may exist only in the solid phase.

Solid attributes are defined in the Component Data Category. For

pure component data the PROCESS bank is searched first by
default (see Table 2-1). However, the PROCESS bank does not have
data for VLS components. For these cases the user should select the
SIMSCI bank to search first for pure component data.

This program supports two classes of solid attributes:

1. Particle size distribution (PSD). The user defines the size
intervals for each grouping of particles. For instance, the first
interval could be all particles between 0.0 and 0.02 mm, the
second between 0.02 and 0.10 mm, etc. In the Stream Data
Category, the actual fraction of each solid component will be

Component Data Input Manual I-7-1

 distributed to the corresponding interval. Solids with PSD
attributes may be either molecular or non-molecular.
2. User defined GENERAL attributes. These are not used in any
of the standard PRO/II unit operations or calculational
procedures, but may be accessed via User-added Subroutines or
In-Line Procedures. A maximum of 100 GENERAL attributes
may be provided to each component.

Input Description
Solid Attributes (optional)
ATTR COMP= i, j, {PSD(unit)= s0, s1,...,}
GENERAL= 10, {GNAME=text1, text2,...}
Solid attributes may be assigned to each solid component identified
on the PHASE statement. This program supports particle size
distribution and general, user-defined attributes.

COMP=i,j The component number or range of components having the

attributes described on this ATTR statement. If “i” and “j”
are both given, all components from “i” to “j” have these
attributes. If “j” is not given, only component “i” has these
attributes.
PSD Particle size distribution, defaulting to problem fine length
units. The first range has particles with diameters ranging
from s0 to s1. The second range has particles from s1 to s2,
etc. The last range is sn-1 to sn, where n is the number of
sizes given for this component.
GENERAL Number of user defined solid attributes. Defaults to 10. Must
be less than 100.
GNAME User defined names for each of the GENERAL attributes. A
maximum of 4 alphanumeric characters are allowed. If the
number of GNAME arguments are less than the GENERAL
integer value, in the remaining names are filled in. The
default assigned names are AT01, AT02, etc.

Pure Component Properties (optional)

Table 7-1 tabulates the pure component properties required to
model different classes of solid components. See Chapter 2,
“Component Definition,” for information on entering the different
phase classes. See Chapter 8 for information on how to enter
individual pure component properties.

I-7-2 Solid Component Properties

 Table 7-1: Pure Component Properties Data for Solids
Phase Class
Property S LS VLS
CP(S) or
ETHALPY(S) R R R
DENSITY(S) R R R
MW C R R
NMP C C
FORMATION(L or S) C C
SPGR R R
ENTHALPY(L) R R
DENSITY(L) R R
HFUSION C C
R - Required data C - Conditional data -- may be required by certain unit operations

Note: For the VLS phase class, VL thermodynamic properties

require various pure component properties depending on the
thermodynamic calculational method. Use Table 8-1 to determine
pure component property requirements for each method.

Examples
7.1: Particle Size Distribution
Component 4 is a solid with particle size distribution from 0 - 500
microns. To characterize this distribution, it is divided into 5 ranges
as follows:

Number Range (Microns)

1 0-10
2 10-50
3 50-100
4 100-250
5 250-500

ATTR COMP=6, PSD(MIC)=0,10,50,100,250,500

7.2: GENERAL Attributes

Component 6 has attributes of moisture, organic content and ash
content, abbreviated MOIS, ORG and ASH respectively.
ATTR COMP=6, GENERAL=3, GNAME= MOIS, ORG, ASH

Component Data Input Manual I-7-3

 7.3: Solid Component Enthalpy
The enthalpy of solid components 1 and 2 in BTU/lb are given in
the following table:

Component T=100 F 200 F 300 F

1 122.1 153.3 187.2
2 80.9 - 171.0

ENTHALPY(BTU/LB,S, F) TABULAR=100,200,300/&
1,122.1,153.3,187.2/ 2, 80.9, ,171.0
Note that an extra comma is required as a placeholder since a datum
for component 2 at 140 C is not given.
7.4: Component Attributes
This example provides a description of all the attribute features.
Seven components are specified for the flowsheet. Components 1,
2, 3 and 5 are library, while components 4, 6 and 7 are non-library.
The default phase is specified as VL. Component 2 and 6 are LS, 4
and 7 are S and 1 and 3 are VLS. Components 4 and 6 are described
using a PSD. Default values are used for the GNAME vector.
Components 6 and 7 are described using the GENERAL attribute of
length 5 and 7, respectively. The first three elements in the
GENERAL vector are assigned names, with the remainder being
assigned default names.
TITLE PROJ=SOLIDS, PROB=EX-6.4, USER=SimSci
DIMEN ENGLISH
PRINT STREAM=PART
$
COMPONENT DATA
LIBID 1,WATER/2,NACL/3,HCL/5,METHANE/6, KCL
BANK=SIMSCI, PROCESS
NONLIB 4,COAL/7,PULP
PHASE DEFAULT=VL, VLS=1, LS=2, VLS=3, S=4, LS=6, S=7
ATTR COMP=4, PSD(IN)=0.01, 0.8, 1.0, 5.0
ATTR COMP=6, PSD(MIC)=50.,100.,250.,500., GENERAL=5
ATTR COMP=7, GENERAL=7, GNAME=MOIS,ORG,ASH
$
ENTH(L,J/KG,K,WT) CORR=1, DATA=6,,, 0.49E+03, 0.35E+03
ENTH(S,J/KG,K,WT) CORR=1, DATA=4,,, 0.35E+03, 0.25E+03
ENTH(S,J/KG,K,WT) CORR=1, DATA=6,,, 0.30E+03, 0.35E+03
ENTH(S,J/KG,K,WT) CORR=1, DATA=7,,, 0.23E+03, 0.42E+03
$
DENS(L,KG/M3,K,WT) CORR=1, DATA=6,,, 0.75E+03
DENS(S,K,KG/M3,WT) CORR=1, DATA=4,,, 1.25E+03
DENS(S,K,KG/M3,WT) CORR=1, DATA=6,,, 1.98E+03
DENS(S,K,KG/M3,WT) CORR=1, DATA=7,,, 0.60E+03
$
THERMODYNAMIC DATA

I-7-4 Solid Component Properties

 METHOD SYSTEM=IDEAL
...

Component Data Input Manual I-7-5

I-7-6 Solid Component Properties
 Chapter 8
Component Properties

General Information
The calculation of thermodynamic properties requires various pure
component property data. Pure component data requirements
depend on the thermodynamic methods that are selected. For exam-
ple, the Soave-Redlich-Kwong equation of state uses critical tem-
perature, pressure, and acentric factor or alpha coefficient data, but
not normal boiling point temperatures. Components chosen from
the SIMSCI library or characterized from assay data normally con-
tain all the data required. Non-library components must be given
user-supplied pure component properties.

Data Requirements
See Chapter 7, “Solid Component Properties”, for the special pure
component data requirements for solid-forming components.
All vapor/liquid forming components require molecular weight,
either specific gravity or API gravity, a vapor pressure curve, and an
ideal enthalpy curve.
Table 8-1 lists the pure component data required by each method
used for computing thermodynamic and transport properties. The
indicated pure component data may be retrieved from specified data
banks, generated using FILL options, or supplied by the user. Miss-
ing data generate errors that terminate program execution upon
completion of input processing.

Component Data Input Manual I-8-1

 The following legend applies to the Table 8-1.

Properties
Legend Keyword Description
Tc TC Critical temperature
Pc PC Critical pressure
ω ACENTRIC Acentric factor
MV MOLVOL Liquid molar volume
Vc VC Critical volume
Zc ZC Critical compressibility factor
Zra RACKETT Rackett parameter
vdW VANDERWAALS van der Waals area and volume
DM DIPOLE Dipole moment
Rad RADIUS Radius of gyration
NBP NBP Normal boiling point (temperature)
SP SOLUPARA Hildebrand solubility parameter

Ho ENTHALPY(V) Ideal vapor enthalpy

Hvap LATENT Latent heat of vaporization

Hl ENTHALPY(L) Saturated liquid enthalpy
VP VP Vapor pressure
SpGr SPGR Specific gravity
API API API gravity

X The user may supply these data in

either the Component Data or the
Thermodynamic Data Category.
C The user may supply these data only
in the Component Data Category.
Either of these symbols (X or C) indicates the data are required and the user must
supply them if they are not otherwise available.

I-8-2 Component Properties

Table 8-1: Required Pure Component Data For Property Generators
Method Tc Pc ω MV Vc Zc Zra vdW DM Rad NBP SP
SRK, SRKKD, SRKH X X X
SRKP, SRKM, SRKS, HEXA X X
PR, PRH, PRP, PRM X X X
BK10 X X X X
GS X X X X X
CS X X X X X
BWRS, LKP X X X
IDEAL
UNIWAALS X X X
NRTL
UNIQUAC, UNQ4 C
WILSON X
VANLAAR C
MARGULES
REGULAR X C
FLORY X
UNIFAC X C
UFT1/2/3 C
UNFV
ALCOHOL
GLYCOL
SOUR
VANTHOFF
SOLDATA
API C C X
COSTALD X X
HOCV, IDIMER X X X X
RACKETT C C X C
TVIRIAL X X X X X
LIBRARY
U1-U15

Component Data Input Manual I-8-3

 Table 8-2: Required Data for All Non-solid Components
SpGr or
Method API VP Ho Hvap HIiq
All methods C
IDEAL enthalpies C C
Equation of state C
enthalpies

Hierarchy
The hierarchy that governs the use of pure component data is:

1. Use any method-specific data supplied on data statements for

each property in each method set.
2. Use applicable default values supplied on data statements fol-
lowing a KVALUE statement (in the same method set).
3. Use data supplied in the Component Data category of input.
4. Use data stored in the component libraries. See the BANK
option in Chapter 2, “Component Definition”.
5. Use automatic estimation methods, if possible. See the FILL
option in Chapter 2, “Component Definition”.
6. Otherwise, if data are still missing, print an error message.

Input Description
Pure Component Properties (optional)
Component invariant properties and constants

MW i, value/...
SPGR i, value/...
API i, value/...
NBP(unit) i, value/...
ACENTRIC i, value/...
VC(unit, M or WT) i, value/...
TC(unit) i, value/...

I-8-4 Component Properties

 PC(unit) i, value/...
ZC i, value/...
RACKETT i, value/...
CNUM i, value/...
ZNUM i, value/...
DIPOLE(unit) i, value/...
RADIUS(unit) i, value/...
SOLUPARA i, value/...
MOLVOL(unit) i, value/...
STDDENSITY(unit) i, value/...
HCOMBUST(unit, M or WT) i, value/...
HVAPORIZE(unit, M or WT) i, value/...
HFUSION(unit, M or WT) i, value/...
NMP(unit) i, value/...
PTP(unit) i, value/...
TTP(unit) i, value/...
GHV(unit, M or WT) i, value/...
LHV(unit, M or WT) i, value/...
SVTB i, value/...
SLTB i, value/...
SLTM i, value/...
HVTB i, value/...
HLTB i, value/...
HLTM i, value/...

Component invariant special properties

property(qualifier) {GAMMA=value, REFINDEX=value,
REFVALUE(unit)=value}
DATA(unit) i, datvalue/ ...,
INDEX i, indvalue/ ...
For user-defined special refinery properties:
SPROP(i) {GAMMA=1.0, REFINDEX=value,
REFVALUE(unit)=value, NAME=text}
DATA(unit) i, datvalue/ ...
INDEX i, indvalue/ ...

Component Data Input Manual I-8-5

 Note: The SPROP qualifier i is any integer from 1 to 9999. Up to
60 SPROP statements may be given in any one problem.

The special refinery properties available are described in Table 8-4.

The special property statements above supply the special property

data or index entries on a component basis. These properties are not
used unless the property calculation method is specified on the
METHOD statement in the Thermodynamic Data Category of input
(see Volume II, Chapter 8, “Transport and Special Properties”). The
basis used in blending pure component properties (M or WT or LV)
is also specified on the METHOD statement in the Thermodynamic
Data Category of input.

GAMMA, These entries must be supplied if the INDEX or

REFINDEX, SIMSCI stream mixing method is chosen on the
METHOD statement. These entries are used to
REFVALUE
determine the inter-relationship between a property
value and its corresponding index value. The
equations used to convert from data value to index
depends on the property. If the INDEX method is
chosen on the METHOD statement, the conversion
equation used is:
(1)

log 10 ( INDEX ) =  ----------------------- log 10 ( VALUE ) + CONSTANT

1.0
 GAMMA

If the SIMSCI method is chosen for the cloud point,

the conversion equation is:
(2)
GAMMA ( CPF + 460.00 )
(INDEX) = --------------------------------------------------------------------------------
exp(6.39693-9.21034*GAMMA)
where GAMMA=0.05 is the default.
The property indices are then blended on a molar or
weight or liquid volume fraction basis to provide the
stream property value:
NOC

INDEX blend = ∑ Zi *INDEXi (3)

i=1

I-8-6 Component Properties

 where: NOC = number of components
Zi = component i molar, weight,
or liquid volume fraction
INDEXi = index value for component i
obtained from equations (1)
or (2) above
INDEXblend = blended index value for
the whole stream
The blended stream property is then back-calculated
using equation (1) or (2).
NAME This entry is used to provide a descriptive name to the
user-defined stream special property. It may contain
up to 24 alphanumeric characters including
embedded blanks, but excluding delimiters. It serves
only to identify the special property in the stream
summary, and does not have to be unique. The
keyword is only valid for the user-supplied special
property statement, SPROP(i).
DATA, These entries are used to provide data or index values
INDEX for stream special properties on a component basis.
The unit qualifier on the DATA entry need not be
consistent with property qualified on the REFVALUE
keyword. If the unit qualifier is not given, the property
unit defaults to input units based on the special
property units. A data and an index entry cannot be
given for the same component. The data and index
values are related by the equations (1) and (2) above.

Properties with dimensions automatically default to problem units.

Dimensions may be overridden locally on each property data entry
statement.

Component Data Input Manual I-8-7

 Table 8-3: Pure Component Invariant Property Constants
<property> (unit) Description
MW Molecular weight
SPGR Specific gravity (60/60)
API API gravity
STDDENSITY liquid density Standard liquid density
NBP temperature Normal boiling point
ACENTRIC Acentric factor
VC volume/mole or Critical volume
volume/mass
TC temperature Critical temperature
PC pressure Critical pressure
ZC Critical compressibility
factor
RACKETT Rackett parameter
CNUM Carbon number
ZNUM Hydrogen deficiency
number
DIPOLE dipole moment Dipole moment
RADIUS length Radius of gyration
SOLUPARA fixed, (calc/cc) 1/2 Solubility parameter

MOLVOL Mole Volume Liquid molar volume

HCOMBUST energy/mole (default) or Heat of combustion
energy/mass
HVAPORIZE energy/mole (default) or Heat of vaporization
energy/mass
HFUSION energy/mole (default) or Heat of fusion
energy/mass
NMP temperature Normal melting point
PTP pressure Triple point pressure
TTP temperature Triple point temperature
GHV energy/mole (default) or Gross heating value
energy/weight
LHV energy/mole (default) or Lower heating value
energy/weight

I-8-8 Component Properties

 Table 8-3: Pure Component Invariant Property Constants
<property> (unit) Description
SVTB* fixed, KJ/GMOL-K Vapor enthalpy
departure at NBP
SLTB* fixed, KJ/KGMOL-K Vaporization entropy
change at NBP
SLTM* fixed, KJ/KGMOL Liquid entropy change
from NBP to NMP
HVTB* fixed, KJ/KGMOL Vapor enthalpy
departure at NBP
HLTB* fixed, KJ/KGMOL Vaporization enthalpy
change at NMP
HLTM* fixed, KJ/KGMOL-K Liquid enthalpy
change from NBP to NMP
*These properties are not required but reduce CPU time by providing constants for phase transitions.

Table 8-4: Keywords for Special Stream Refinery Properties

Keyword Property qualifier1 unit
KVIS Kinematic viscosity M or WT or LV kvis-unit
POUR Pour point M or WT or LV temp
temperature
CLOUD Cloud point M or WT or LV temp
temperature
FRZP Freeze point M or wt or LV temp
temperature
CFPP Cold filter plug M or wt or LV temp
point
FLPT Flash point M or WT or LV temp
temperature
RON Research octane C or L, M or WT or —
number LV
MON Motor octane C or L, M or WT or —
number LV
IBP Initial boiling point — temp
FBP Final boiling point — temp
1
For those properties with qualifiers “frac,” “ppm,” or “pct,” any one of these three qualifiers may be
specified. The qualifier “frac” or “ppm” or “pct” indicated is the default for that property.

Component Data Input Manual I-8-9

 Table 8-4: Keywords for Special Stream Refinery Properties
Keyword Property qualifier1 unit
RCR Ramsbottom M or WT or LV —
carbon
TAN Total acid number M or WT or LV —

OLEF Olefinic content M or WT or LV —

CETA Cetane index — No GAMMA, REFI,
or REFV entries
allowed
CETN Cetane number M or WT or LV —
REFR Refractive Index C20 or C70, M or —
WT or LV
ANIL Aniline point M or WT or LV No GAMMA, REFI,
or REFV entries
allowed
AROM Aromatics content TOTA or RING, M —
or WT or LV, frac
WTAR Weight aromatic — No GAMMA, REFI,
content or REFV entries
allowed
NAPH Naphthene content M or WT or LV, frac —
WTNA Weight naphthenic — No GAMMA, REFI,
content or REFV entries
allowed
PARA Paraffin content M or WT or LV, frac —
WTPA Weight paraffinic — No GAMMA, REFI,
content or REFV entries
allowed
NPHL Naphthalene M or WT or LV, frac No GAMMA, REFI,
content or REFV entries
allowed
H2 Hydrogen content WT, frac —
CARB Carbon content WT —
CHRA Carbon-hydrogen WT —
ratio
SMOK Smoke point M or WT or LV —
1 For those properties with qualifiers “frac,” “ppm,” or “pct,” any one of these three qualifiers may be
specified. The qualifier “frac” or “ppm” or “pct” indicated is the default for that property.

I-8-10 Component Properties

 Table 8-4: Keywords for Special Stream Refinery Properties
Keyword Property qualifier1 unit
LUMI Luminometer M or WT or LV No GAMMA, REFI,
number or REFV entries
allowed
SULF Sulfur content M or WT or LV, frac —
MERC Mercaptan content WT, frac No GAMMA, REFI,
or REFV entries
allowed
ASUL Aliphatic sulfur WT No GAMMA, REFI,
content or REFV entries
allowed
NITR Nitrogen content TOTA or BASI or —
NONB, WT, frac
OXYG Oxygen content WT, frac —
CCR Conradson carbon M or WT or LV, frac —
NICK Nickel content WT, frac - —
VANA Vanadium content WT, frac —
IRON Iron content WT No GAMMA, REFI,
or REFV entries
allowed
ASPH Asphaltene content C5 or C7, WT, frac —
PHEN Phenol content WT No GAMMA, REFI,
or REFV entries
allowed
ANEU Neutralize number WT or LV No GAMMA, REFI,
or REFV entries
allowed
BROM Bromine number WT or LV No GAMMA, REFI,
or REFV entries
allowed
MEAB Mean average — —
boiling point
CABP Cubic average — —
boiling point
MOAB Molal average — —
boiling point
NHV Net heating value — —
1
For those properties with qualifiers “frac,” “ppm,” or “pct,” any one of these three qualifiers may be
specified. The qualifier “frac” or “ppm” or “pct” indicated is the default for that property.

Component Data Input Manual I-8-11

 Table 8-4: Keywords for Special Stream Refinery Properties
Keyword Property qualifier1 unit
WAX Wax content WT, frac —
ASH Ash content WT, frac —
NOAC Noack volatility — —
SOFT Softening point WT or LV No GAMMA, REFI,
or REFV entries
allowed
PEN Penetration index M or WT or LV —
SPROP User-defined i —
special property
1
For those properties with qualifiers “frac,” “ppm,” or “pct,” any one of these three qualifiers may be
specified. The qualifier “frac” or “ppm” or “pct” indicated is the default for that property.

Multi-property entries
FORMATION (V or L or S, unit, M or WT) i, enthalpy, Gibbs/...
The FORMATION statement supplies the heat of formation and
Gibbs free energy of formation for a component at vapor (default)
or liquid or solid phase conditions, and at 25 C. Values are given in
dimensions of energy/mole or energy/weight units.

i Component number.
enthalpy Enthalpy of formation.
Gibbs Gibbs free energy of formation

van der Waals parameters for pure components

VANDERWAALS i, area, volume/...

i Component number.
area van der Waals area parameter
(dimensionless)
volume van der Waals volume parameter
(dimensionless)

area parameter = Awk /(2.5 x 109)

volume parameter = Vwk/15.17

where: Awk =van der Waals area for component i, (cm2/g mole)
Vwk = van der Waals volume for component i, (cm3/g mole)

I-8-12 Component Properties

 Component temperature-dependent properties
Temperature dependent pure component properties may be entered
in equation or tabular form.
General format:
<Property>(phase, tunit, propunit, M or WT)
CORRELATION= icorr, LN or LOG or EXPFAC=ipos,
DATA= i, tmax, tmin, c1, ..., c8 /...
or
TABULAR= t1, t2, .... /i, p1, p2, ... /...

allowable phase I-Ideal Gas, V-Vapor, L-Liquid, S-Solid phase.

tunit Temperature units used in correlation or tabular data:
F, R, C, K. Defaults to problem temperature units.
propunit Specific to each property. See Table 8-4.
allowable basis M-Mole, WT-Weight
CORRELATION The correlation form for equation based data. See
Table 8-6.
LN or LOG For equation forms involving logarithm terms,
selects base e or base 10. Default is LN.
or
EXPFAC Exponential constant F used for correlations 3 and 4.
Must be a positive integer.
DATA Data entry for equation based correlations:
i Component number.
tmax, Temperature limits for the data. Must be
tmin entered for Chebychev Equations;
optional for others.
c1, ..., c8 Equation coefficients.
or
TABULAR Data entry for tabular based data.
t1, ... Temperatures at which tabular data are
entered. Corresponds to data points
p1,... . A minimum of one point must be
given.
i Component number.

Component Data Input Manual I-8-13

 p1, ... Data values at temperatures t1,... . A
minimum of one value must be given. It
is not necessary to provide a value for
every temperature point. A place-
holding comma must be supplied for
every value skipped. For vapor
pressures and viscosities, interpolation
is ln(p) vs. 1/t where t is absolute
temperature. For all others, a linear p
vs. t is used.

I-8-14 Component Properties

 Table 8-5: Pure Component Temperature-dependent Properties
allowable
<property> phase propunit description
VP L or S pressure vapor pressure

ENTHALPY1 I or L energy/mole(def) ideal gas or

or energy/mass liquid enthalpy

ENTHALPY1 S energy/mole(def) solid enthalpy

or or energy/mass
S heat capacity solid heat capacity
CP1,3

LATENT1 N/A energy/mole(def) latent heat of

energy/mass vaporization

DENSITY2 L or S density density

VISCOSITY V or L viscosity absolute viscosity
CONDUCTIVITY V or L or S conductivity thermal conductivity

SURFACE L surface tension surface tension

1
By default this property is calculated on a mole basis (M). Weight basis is available optionally by using the WT entry.
2
By default this property is calculated on a weight basis (WT). Mole basis is available optionally by using the M entry.
3
Only correlation #1 may be used for this property.
Temperature units must be in Kelvin for entropy calculations.

Component temperature-dependent special properties

The KVIS statement provides the kinematic viscosity data or index
entries on a component basis. This property is not used unless the
property calculation method is specified on the METHOD state-
ment in the Thermodynamic Data Category of input. The basis used
in blending kinematic viscosity (M or WT or LV) is also specified
on the METHOD statement in the Thermodynamic Data Category
of input. If data or index values are not supplied, the kinematic vis-
cosity is computed using the Twu method1.
KVIS(M or WT or LV) {GAMMA = value, REFINDEX = value,
REFVALUE(kvisunit) = value},
DATA(tunit, kvisunit) = t1, t2, .... /i, p1, p2, ... /...,
INDEX(tunit) = t1, t2, .... /i, p1, p2, ... /...

Component Data Input Manual I-8-15

 GAMMA, These entries must be supplied if the INDEX or
REFINDEX SIMSCI stream mixing method is chosen on the
REFVALUE METHOD statement. These entries are used to
determine the inter-relationship between a property
value and its corresponding index value. The
equations used to convert from data value to index
depends on the property. If the INDEX method is
chosen on the METHOD statement, the conversion
equation used is:
(1)

log 10 ( INDEX ) =  ----------------------- log 10 ( VALUE ) + CONSTANT

1.0
 GAMMA

If the SIMSCI method is chosen for the KVIS, the

conversion equation is:
(2)
Gamma
INDEX = 72.0509 – 22.1322*ln ( KVIS ) + 4.35618*
2 3
[ ln ( KVIS ) ] – 0.458592 [ ln ( KVIS ) ] + 0.0184378*
4
[ ln ( KVIS ) ]
where GAMMA=0.05 is the default.

The property indices are then blended on a molar or

weight or liquid volume fraction basis to provide the
stream property value:
NOC

INDEX blend = ∑ Zi *INDEXi (3)

i=1
where:
NOC = number of components
Zi = component i molar, weight, or liquid
volume fraction
INDEXi = index value for component i obtained
from equations (1) or (2) above.
INDEXblend = blended index value for the whole
stream.
The blended stream property is then back-calculated
using equation (1) or (2).

I-8-16 Component Properties

 DATA, These entries are used to provide data or index values
INDEX for stream kinematic viscosity on a component basis.
The kvis- unit qualifier is for kinematic viscosity units
(CST, centistokes, IN/S, inch per second, or ST,
stokes). The unit qualifier on the DATA entry need not
be consistent with the unit qualifier on the REFVALUE
keyword. If the kvis-unit qualifier is not given, the
property unit defaults to input units based on the
kinematic viscosity. Both DATA and INDEX entries are
not allowed for the same component.
t1, t2 These are the temperatures at which
data and/or index values will be
supplied. The tunit qualifier applies to t1
and t2 for temperatures. A maximum of
two temperatures may be entered. If t2
is not given, it is set equal to t1. t1 and t2
must be the same for entries on the
DATA and INDEX keywords in the same
KVIS statement.
i This number provides the component id
number.
p1, p2 These entries provide the data or index
values at temperatures t1 and t2. If only
one temperature (t1) is given, p2 entries
are not allowed and are set internally
equal to p1.

Component Data Input Manual I-8-17

Table 8-6: Standard Equation Forms for Temperature-dependent Properties
# Corr Description/Uses Equation Form
n
1 Polynomial
∑ CiT
i–1
Prop =
Ideal Vapor Enthalpy
Liquid Density i=1

Liquid Thermal Conductivity

Vapor Thermal Conductivity
Liquid Surface Tension
Solid Heat Capacity
n
2 Chebychev
(see correlation 22) Prop = ∑ C i E(X)i – 1
i=1
n
3 Polynomial in reduced (i – 1 ) ⁄ F
temperature where Prop = ∑ C i Tr
F = EXPFAC entry. i=1

n
4 Polynomial in (1 - Tr) ( i – 1) ⁄ F
where F = EXPFAC entry.
Prop = ∑ C i ( 1 – Tr )
i=1
Latent Heat of Vaporization
Liquid Density
Liquid Thermal Conductivity
5 C1 T
C2
Prop = --------------------
-
( C3 + T )

13 Liquid Viscosity  Prop = C e ( C 1 X

1⁄3
+ C2 X
4⁄3
)
 5 
 C 3 – T
where X=  ---------------- 
 T – C 4

14 Vapor Pressure x 2 5
ln(Prop) = C 1 + ----- [ C2 + C3 x + C 4 x + C5 x ]
T r
P
where X = ( 1 – Tr ) and Prop = ------
Pc

15 Latent Heat of Vaporization Prop = C 1 ( 1 – T r )

x

Liquid Surface Tension 2 3

where X = C 2 + C 3 T r + C 4 T r + C 5 T r

16 Liquid Density Prop = C1 ⁄ C 2

x

T  C4
where X = 1 +  1 – ------
 C 3

17 Ideal Vapor Enthalpy Prop = C 1 + C 2 T + C3 C 4 coth ( C 4 ⁄ T )-

C 5 C6 tanh ( C 6 ⁄ T )

19 Vapor Thermal Conductivity C2  C C 

Prop = C 1 T ⁄  1 + ------3 + ------4
Liquid Viscosity  T
T 
2

I-8-18 Component Properties

Table 8-6: Standard Equation Forms for Temperature-dependent Properties
# Corr Description/Uses Equation Form
20 Vapor Pressure C C5
ln (Prop) = C 1 = ------2 + C 3 In T + C4 T
T
Liquid Viscosity 3 6
+C 6 T + C 7 T

21 Vapor Pressure C2 2
ln (Prop) = C1 + ---------------
- + C4T + C5 T
C +T
Liquid Viscosity 3
Prop
+ C 6 ln ( T ) + C7 -------------
2
T

n
22 Chebychev
Vapor Pressure
T ln ( Prop ) = ∑ C j E ( X )j – 1
j=1
E ( X ) 0 = 1.0
E (X )1 = X
E ( X ) n = 2XE n – 1 – E n – 2
2T – ( T max + T min )
X = ------------------------------------------------
-
T max – T min
5
25 Ideal Vapor Enthalpy (j – 1) C C
Vapor Thermal Conductivity
Prop = ∑ C1 T + ------6 + ------7
T T2
i=1

26 Vapor Viscosity 2.669 ×10

–6
C1 T
Prop = ---------------------------------------------------------------------------------------------------
-
2 –0.14874 – 0.7732X
C 2 [ 1.1645 X + 0.52847e
–2.43787X 2
+2.16178e + 0.2C 4 ]
T
X = ------
C3

27 Vapor Viscosity – 1---

C3 6
Prop = C 1 T r 1 + C2 T r ( 1 – T r )

30 Liquid Surface Tension Prop = C 1 ( 1 – T r )

C2
[ 1 + C3 ( 1 – T r ) ]

32 Liquid Density 0.35 2⁄3

Prop = C 1 + C 2 ( 1 – Tr ) + /C3 ( 1 – T r )
4⁄3
+C4 ( 1 – T r ) + C 5 ( 1 – T r )

33 Vapor Thermal Conductivity Tr

Prop = ---------------------------------------------------------------
-
2 3
C1 + C2 X + C3 X + C4 X
1
X = -----
Tr

34 Liquid Thermal Conductivity Prop = C 1 [ 1 + C2 X + C3 X + C4 X ]

2 3

1⁄3
where X = ( 1 – T r )

Component Data Input Manual I-8-19

Table 8-6: Standard Equation Forms for Temperature-dependent Properties
# Corr Description/Uses Equation Form
35 Liquid Enthalpy Prop = C 1 – [ C 2 ln(X) + C 3 X + C4 X +
2

3 4 5
C5 X + C6 X + C 7 X ]RTc
where X = 1 – T r

36 Latent Heat of Vaporization 2

Prop = [ C1 X + C2 X + C3 X + C 4 X + C5 X ]RT c
3 6 18

1⁄3
X = (1 – Tr)

n–1
41 Ideal Vapor Enthalpy C (i – 3 )
Prop = C 1 + ------2 + C 3 ln(X) +
X ∑ Ci X
i=4
where X = 1 ⁄ ( 1 + T ⁄ C n ) and 4 ≤ n ≤ 8
6
42 Liquid Enthalpy (i – 1)
Prop = ∑ CiT + C 7 ln ( C8 – T )
i=1

43 Latent Heat of Vaporization  Tc – T 

c2
Prop = C 1  ------------------ 
 T c – T b

46 Liquid Enthalpy 2
Prop = C 1 – T c (C 2 ln t + C 3 t – C2 C4 t – C2 C5 t /
2 3

(DIPPR Correlation 114) 2 4 5 2 6

(3 – C 4 t / 12 – C4 C5 t / 10 –C 5 t /30))
where t = 1 –T/T c

47 Vapor Pressure 1.5

ln(Prop) = ( TC ⁄ T ) ( C 1 t + C2 t + C 3 t + C 4 t )
3 6

(Wagner Equation - 1st form) where t = 1 – T ⁄ T c

P-
Prop = -----
Pc

48 Vapor Pressure ln(Prop) = ( TC ⁄ T ) ( C 1 t + C2 t

1.5
+ C3 t
2.5
+ C4t )
5

(Wagner Equation-2nd form) where t = 1 – T ⁄ T c

P
Prop = ------
Pc

Note: Equation forms 6-12, 18, 23, 24, 28, 29, 31, 37-40, 44, and
45 are presently reserved for internal use.

I-8-20 Component Properties

Examples
8.1: Supplying Molecular Weight
Assign a molecular weight of 114.23 to component 8.
MW 8, 114.23

8.2: Supplying Properties with Dimensions

Assign a Tc of 221 C to component 5, a heat of vaporization
of 121 Btu/lb for component 6, and a heat of vaporization of
11,101 Btu/lb-mole for component 7.
TC(C) 5,221
HVAP(BTU/LB,WT) 6,121
HVAP(BTU/LB,M) 7,11101
or
HVAP(BTU/LB) 7,11101

8.3: Supplying Heat of Formation

The heat of formation of component 8 is 15000 Kcal/Kg-
mole and its free energy of formation is 800 Kcal/Kg-mole.
FORMATION(KCAL/KG) 8,15000,800

8.4: Supplying Ideal Gas Enthalpy Data

The ideal gas enthalpy is given for components 1 and 2 in
tabular form in Kcal/Kg-mole:

Component T = 100 C 140 C 180 C

1 700,000 825,000 910,000
2 410,000 — 470,000

ENTHALPY(I,C,KCAL/KG,M) TABULAR = 100,140,180/&

1,700000,825000,910000/&
2,410000, ,470000

Note: An extra comma is required as a placeholder since a datum

for component 2 at 140 C is not given.

Component Data Input Manual I-8-21

 8.5: Supplying Vapor Pressure Data
The vapor pressures for two components are given in Antoine
equation form (correlation 21):

1068
ln ( P 1 ) = 14.321 – ------------------
t + 60.3

1372
ln ( P 2 ) = 16.15 – ---------------
t + 1.7
where P is in mmHg and t is in degrees C.
VP(C,MMHG) CORR = 21, LN,
DATA=1,,,14.321, -1068, 60.3/ &
2,,,16.15, -1372, 1.7

Note: Extra commas are required as placeholders since data for

tmin and tmax are not given.

I-8-22 Component Properties

 Chapter 9
UNIFAC Structural Groups

General Information
This program supports the UNIFAC method for predicting liquid
activity coefficients. Components chosen from the component
library have built in structural definitions. User supplied
components require structural data if UNIFAC is to be used.

Input Description
Component Structural Data for UNIFAC (optional)
The STRUCTURE and GROUP statements may be used to provide
data for non-library components for use with the UNIFAC method.
In addition, the predefined data for library components may be
overridden.

Available group data are given in Table 9-1. Groups are denoted
with a four digit integer with an “iijk” format. “ii” represents a
major grouping of components. “j” denotes a subgroup and “k”
identifies individual groups. Major groups of 70-99 are reserved for
user-defined structural groups (corresponding to individual group
identifiers of 7000-9999).
STRUCTURE i, igroup(n)/ ...
This statement is used to define the individual structural groups for
any component(s). If desired, the individual structural groups for
any library component may also be redefined.

Component Data Input Manual I-9-1

 i Component number.
igroup(n) The four digit identifier for an individual structural
group contained in the component with “n” being
used to define the number of such groups. Up to
10 individual structural groups may be defined for
any component.

GROUP igroup, Qj, Rj

This statement is used to define new structural groups and override
the van der Waals area and volume values.

igroup A four digit individual group identifier. Existing

groups may be identified from Table 9-1. Use
7000-9999 for user defined groups.
Qj van der Waals area parameter for the individual
group.
Qj = Awj /(2.5 x 109)
where Awj = van der Waals area for group j, (cm2/
g-mole).
Rj van der Waals volume parameter for the individual
group.
Rj = Vwj /15.17
where Vwj = van der Waals area for group j, (cm3/
g-mole).

Examples
9.1: For demonstration purposes, normal butane and benzene are
entered with UNIFAC structural data and van der Waals
group parameters. In practice, these data are available
automatically for library components and would not be
entered.
COMPONENT DATA
LIBID 1,NC4/2,BENZENE
STRUCTURE 1,0900(2),0901(2)/2,1200(6)
GROUP 0900,0.848,0.9011/0901,0.540,0.6744/&
1200,0.400,0.5313

I-9-2 UNIFAC Structural Groups

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Acids 010 01 0 0 O
||
—C—OH
011 01 1 1 AC—OH
— 01 2 2 O O
|| ||
—C—O—C—
Alcohols 020 02 0 0 —OH
021 02 1 1 —CH2—CH2—OH
(021) 02 1 2 OH
|
—CH—CH3
(021) 02 1 3 OH
|
—CH—CH2—
(021) 02 1 4 |
—C—CH2—OH
|
027 02 7 7 —CH2—OH
Aldehydes 03 3 0 0 —CH=O

Component Data Input Manual I-9-3

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Amides 040 04 0 0 O
||
—C—NH2
(040) 04 2 2 O
||
—C—NH—CH2
(040) 04 2 3 O
||
—C—NH—CH3
(040) 04 1 1 O
||
HC—NH—
043 04 3 3 O CH2—
|| |
—C—N—CH2—
(043) 04 4 4 O CH3
|| |
—C—N—CH3
(043) 04 5 5 O CH2—
|| |
—C—N—CH3
046 04 6 6 O CH3
|| |
H—C—N—CH3
(046) 04 6 7 O CH3
|| |
H—C—N—CH2—

I-9-4 UNIFAC Structural Groups

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Amines 050 05 0 0 —CH2—NH2
(050) 05 0 1 |
—CH—NH2
(050) 05 0 2 |
—C—NH2
|
052 05 2 2 CH3—NH—
(052) 05 2 3 —CH2—NH—
(052) 05 2 4 |
—CH—NH—
(055) 05 5 5 AC—NH2
056 05 6 6 |
—N—
(055) 05 7 7 AC—NH—
(055) 05 8 8 |
AC—N—
059 05 9 8 |
—CH2—N—
059 05 9 9 |
CH3—N—
Ethers 060 06 0 0 CH3—O—
(060) 06 0 1 —CH2—O—
(060) 06 0 2 |
—CH—O—
(060) 06 0 3 |
—CN H2—ON—
(060) 06 0 4 |
—CN H—ON—
(060) 06 5 5 AC—O—
(060) 06 8 8 |
—C—O—
|

Component Data Input Manual I-9-5

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Esters 070 07 0 0 O
||
CH3—C—O—
(070) 07 0 1 O
||
—CH2—C—O—
(070) 07 0 2 O
| ||
—CH—C—O—
073 07 3 3 O
||
HC—O—
076 07 6 6 O
||
—C—O—
Chlorine — 08 0 0 Cl—
Derivatives 081 08 1 1 —CH2—Cl
(081) 08 1 2 |
—CH—Cl
(081) 08 1 3 |
—C—Cl
|
084 08 4 4 CI
|
—CH—Cl
(084) 08 4 5 CI
|
—C—Cl
|
086 08 6 6 CI
|
Cl—C—Cl
|
087 08 7 7 AC—Cl
088 08 8 8 Cl—(C=C)

I-9-6 UNIFAC Structural Groups

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Paraffins 090 09 0 0 —CH3
(090) 09 0 1 —CH2—
(090) 09 0 2 |
—CH—
(090) 09 0 3 |
—C—
|
Naphthenes (090) 10 0 0 —CNH2—
(090) 10 0 1 |
—CNH—
(090) 10 0 2 |
—CN—
|
Unsaturated 110 11 0 0 CH2=CH—
Hydrocarbons
(110) 11 0 1 —CH=CH—
(110) 11 0 2 |
CH2=C—
(110) 11 0 3 |
—CH=C—
(110) 11 0 4 | |
—C=C—
114 11 4 4 —C=C—
(114) 11 4 5 —C=CH
(110) 11 5 5 —CNH=CH—
(110) 11 5 6 |
—CNH=CN—
(110) 11 5 7 | |
—CN=CN—
(110) 11 8 8 |
—CN=CH2
(110) 11 8 9 |
—CN=CH—

Component Data Input Manual I-9-7

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Aromatics 120 12 0 0 ACH
(120) 12 0 1 AC—
122 12 2 2 AC—CH3
(122) 12 2 3 AC—CH2—
(122) 12 2 4 |
AC—CH—
(122) 12 2 5 |
AC—C—
|
Ketones 130 13 0 0 O
||
CH3—C—
(130) 13 0 1 O
||
—CH2—C—
(130) 13 2 2 O
||
—CNH2—CN—
Nitrogen 140 14 0 0 —CH2—CN
Derivatives
141 14 1 1 —CH2—NO2
(141) 14 1 2 |
—CH—NO2
143 14 3 3 AC—NO2
144 14 4 4 —(C5H4N)
(144) 14 4 5 —(C5H3N)—
(052) 14 6 6 —CNH2—NH—
— 14 7 7 =CNH—NH—
— 14 8 8 —CH=CH—CN
— 14 9 9 —N=C=O

I-9-8 UNIFAC Structural Groups

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Sulfur Derivatives 150 15 0 0 —CH2—SH
151 15 1 1 CH3—S—
(151) 15 1 2 —CH2—S—
(151) 15 1 3 |
—CH—S—
(151) 15 1 4 |
—C—S—
|
(151) 15 2 6 —CNH2—S—
(151) 15 2 7 |
—CNH—S—
153 15 3 1 Thiophene
(153) 15 3 2 |
C4 H 3 S
(153) 15 3 3 |
—C4 H2 S

Component Data Input Manual I-9-9

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Individual 161 16 1 1 Methanol
Compounds 162 16 2 2 Water
(050) 16 3 3 Methyl Amine
(140) 16 4 4 Acetonitrile
(010) 16 5 5 Formic Acid
(084) 16 6 6 Dichloro Methane
(086) 16 7 7 Chloroform
168 16 8 8 Carbon Tetrachloride
(141) 16 9 9 Nitromethane
170 17 0 0 Carbon Disulfide
171 17 1 1 Furfural
(144) 17 2 2 Pyridine
(114) 17 3 3 Acetylene
(385) 18 5 5 Ethylene Glycol
— 18 6 6 Glycerine
(030) 18 7 7 Fomaldehyde
(040) 18 8 8 Formamide
(150) 18 9 9 Methyl Mercaptan
(081) 19 0 0 Methyl Chloride
— 19 1 1 Methyl Bromide
(281) 19 2 2 Methyl Fluoride
203 20 3 3 Acrylonitrile
247 24 7 7 Dimethyl Sulfoxide
(110) 24 8 8 Ethylene
(046) 24 9 9 Dimethyl Formamide
250 25 0 0 NMP
251 25 1 1 Morpholine

I-9-10 UNIFAC Structural Groups

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Silanes 260 26 0 0 —SiH3
(260) 26 0 1 —SiH2—
(260) 26 0 2 |
—SiH
|
(260) 26 0 3 |
—Si—
|
Siloxanes 270 27 0 0 —SiH2—O—
(270) 27 0 1 —SiH—O—
|
(270) 27 0 2 |
—Si—O—
|
Fluorine — 28 0 0 —F
Derivatives 281 28 1 1 —CH2—F
(281) 28 1 2 |
—CH—F
(281) 28 1 3 |
—C—F
|
— 28 4 4 F
|
—CH—F
(281) 28 5 5 |
—C—F
|
F
(281) 28 6 6 F
|
—C—F
|
F
287 28 7 7 AC—F

Component Data Input Manual I-9-11

Table 9-1: UNIFAC Interaction Groups
Name ii j k Structure
Chlorofluorocarbo 291 29 1 1 Trichlorofluoromethane
ns (291) 29 1 2 —CCl2F
(291) 29 1 3 Dichlorofluoromethane
(291) 29 1 4 —CHClF
(291) 29 2 1 —CClF2
(291) 29 2 2 Chlorodifluoromethane
(291) 29 3 1 Chlorotrifluoromethane
(291) 29 4 1 Dichlorodifluoromethane
Bromine 300 30 0 0 —Br
Derivatives
Iodine Derivatives 320 32 0 0 —I
Chlorosilanes 330 33 0 0 SiH3Cl
33 0 1 —SiH2Cl
33 0 2 |
—SiHCl
33 0 3 |
—SiCl
|
340 34 0 0 SiH2Cl2
0 1 —SiHCl2
0 2 |
—SiCl2
350 35 0 0 SiCl3
0 1 —SiCl3
360 36 0 0 SiCl4
Polyfunctional — 38 0 0 |
NH2—CH—CH2—OH
388 38 8 8 —O—CH2—CH2—OH
(388) 38 8 9 |
—O—CH—CH2—OH
Note: CN is a naphthenic ring carbon,
ON is a naphthenic ring oxygen,
AC is an aromatic carbon.

I-9-12 UNIFAC Structural Groups

 Index

A Component Structural Data for UNIFAC , I-1-5

Available Pure Component Banks , I-2-3 E

C Examples
Component Attributes , I-7-4
Component Definition , I-2-5
Component Data Defining TBP Cutpoints , I-6-8
General Information , I-1-1 GENERAL Attributes , I-7-3
Component Definition , I-1-2, I-2-1, I-2-2 Particle Size Distribution , I-7-3
Allowable Phases , I-2-4 Set Characterization Defaults, I-6-9
Examples , I-2-5 Solid Component Enthalpy, I-7-4
General Information , I-2-1 Supplying Heat of Formation, I-8-21
Component Library , I-1-5 Supplying Ideal Gas Enthalpy Data , I-8-21
Component Properties , I-1-3, I-1-6 Supplying Molecular Weight, I-8-21
Component invariant properties and Supplying Properties with Dimensions , I-8-21
constants , I-8-4 Supplying Vapor Pressure Data , I-8-22
Component invariant special properties , I-8-5
Data Requirements , I-8-1
Equation Forms for Temperature-dependent N
Properties , I-8-18
Examples , I-8-21
Non-library Components , I-1-5
Hierarchy of Pure Component Data , I-8-4
Invariant properties and constants , I-1-3 Notes Statement , I-1-2, I-1-7
Invariant special properties , I-1-4
Multi-property entries , I-1-4, I-8-12
Pure Component Invariant Property P
Constants , I-8-8
Required Data for All Non-solid
Petroleum Component Characterizations , I-1-2, I-6-1
Components , I-8-4
Required Pure Component Data For Property Petroleum Component Properties , I-6-1
Generators , I-8-3 Petroleum Components , I-1-6
Special Stream Refinery Properties , I-8-9 Pure Component Library
Temperature-dependent properties , I-1-4, I-8-13 Most Common Components, I-3-1
Temperature-dependent special properties , I-1-5, Sorted Alphabetically, I-4-1
I-8-15 Sorted by Formula, I-5-1
User-defined special refinery properties , I-1-4
Pure Component Properties Data for Solids , I-7-3
van der Waals parameters , I-8-12

Component Data Input Manual I-IX-1

 S Synfuel Components Component Definition , I-6-5

Solid Attributes , I-1-2 U

Solid Component Properties
Examples , I-7-3
UNIFAC Data , I-1-6
General Information , I-7-1
Pure Component Properties , I-7-2 UNIFAC Structural Groups
Solid Attributes , I-7-2 Component Structural Data for UNIFAC , I-9-1
Examples , I-9-2
Solid Components, I-1-6
UNIFAC Interaction Groups , I-9-3
Synfuel Component Definition , I-1-2

Component Data Input Manual IX-2