Benson Group Additivity Rule Test

This set of tests examines the Benson Rules. There are several ways to examine the Benson Rule database:

List: List the set of Benson Group Additivity Rule elements available (by name).
Examine: Examine a particular Benson Group Additivity Rule.
Single: Test a single Benson Group Additivity Rule from the database on a molecule.
Full: Test all the available Benson Group Additivity Rule on a molecule

List

The following command lists all the Benson Group Additivity Rulein the system:

BensonRule List

where:

BensonRule: The keyword for examining the Benson Group Additivity Ruledatabase
List: The keyword to list all the names of the Benson Group Additivity Rule

For example, the following command:

BensonRule List

gives the output (just a snippet):

Group Additivity Rules -----------------------------------------c-(h)/3-(c)c-(c/b)(h)/3c-(c/d)(h)/3c-(h)/2-(c)/2c-(h)-(c)/3c-(c)/4c/d-(h)/2c/d-(h)-(c)c/d-(c)/2c/d-(c/d)-(h)c/d-(c/d)-(c)c/d-(c/b)-(h)c/d-(c/b)-(c)c/d-(c/t)-(h)c/d-(c/b)/2c/d-(c/d)/2c-(c/d)-(c)-(h)/2c-(c/d)/2-(h)/2c-(c/d)-(c/b)-(h)/2c-(c/t)-(c)-(h)/2c-(c/b)-(c)-(h)/2c-(c/d)-(c)/2-(h)c-(c/t)-(c)/2-(h)c-(c/b)-(c)/2-(h)c-(c/d)-(c)/3c-(c/b)-(c)/3c/t-(h)c/t-(c)c/t-(c/d)c/t-(c/b)c/b-(h)-(c/b)/2c/b-(c)-(c/b)/2c/b-(c/d)-(c/b)/2c/b-(c/t)-(c/b)/2c/b-(c/b)/3c/t-(c/t)c-(c)/3(c/t)c/bf-(c/bf)c/bf-(c/bf)/2c/bf-(c/bf)/3c-(c/b)-(c/d)-(c)-(h)co-(co)-(c)co-(o)-(c/d)co-(o)-(c/b)co-(o)-(c)co-(o)-(h)co-(c/d)-(h)co-(c/b)/2co-(c/b)-(c)co-(c)/2co-(c)-(h)co-(co)(h)o-(c/b)(co)o-(co)/2o-(co)-(o)o-(co)-(c/d)o-(co)-(c)o-(co)-(h)o-(o)-(c)o-(o)/2o-(o)-(h)o-(c/d)/2o-(c/d)-(c)o-(c/b)/2o-(c/b)-(c)o-(c/b)-(h)o-(c)/2o-(c)-(h)c/d-(co)-(o)c/d-(co)-(c)c/d-(co)-(h)c/d-(o)-(c/d)c/d-(o)-(c)c/d-(o)-(h)c/b-(co)-(c/b)/2c/b-(o)-(c/b)/2c-(co)/2-(h)/2c-(co)-(c)/2-(h)c-(co)-(c)-(h)/2c-(co)-(c)/3c-(co)-(h)/3c-(o)/2-(c)/2c-(o)/2-(c)-(h)c-(o)/2-(h)/2c-(o)-(c/b)-(h)/2c-(o)-(c/d)-(h)/2c-(o)-(c)/3c-(o)-(c)/2-(h)c-(o)-(c)-(h)/2c-(o)-(h)/3c-(o)(c/t)(h)/2o-(c/d)(h)c-(co)(c/t)(h)/2c-(co)-(c/b)-(h)/2c-(co)/2(c)(h)co-(c/t)(h)co-(c/b)(co)co-(o)/2c-(co)-(c/d)-(h)/2o-(o)-(c/d)c-(c)-(o)-(c/d)-(h)c-(c)/2-(o)-(c/d)c-(o)/2-(c/d)-(h)c-(o)/2-(c/d)-(c)c-(o)-(co)-(c)-(h)c-(o)/3-(h)c-(o)/3-(c)c-(o)/3-(c/d)c-(h)/2-(o)-(co)c-(c)-(o)/2-(co)c-(o)/2-(h)-(co)c-(h)-(c)-(c/d)2c-(h)-(c)-(c/d)-(c/t)o-(o)-(c/b)c-(h)-(c/d)2-(o)c-(c/d)-(h)-(o)-(c/b)c-(n)-(h)/3c-(n)-(c)-(h)/2c-(n)-(c)/2-(h)c-(n)-(c)/3c-(n/i)(c)(h)n-(c)-(h)/2n-(c)/2-(h)n-(c)/3n-(n)-(h)/2n-(n)-(c)-(h)n-(n)-(c)/2n-(n)-(c/b)-(h)n/i-(h)n/i-(c)n/i-(c/b)n/a-(h)n/a-(c)n-(c/b)-(h)/2n-(c/b)-(c)-(h)n-(c/b)-(c)/2n-(c/b)/2-(h)c/b-(n)-(c/b)/2c/b-('no2')-(c/b)/2n/a-(n)co-(n)-(h)co-(n)-(c)n-(co)-(h)/2n-(co)-(c)-(h)n-(co)-(c)/2n-(co)-(c/b)-(h)n-(co)/2-(h)n-(co)/2-(c)c-(cn)-(c)-(h)/2c-(cn)-(c)/2-(h)c-(cn)-(c)/3c-(cn)/2-(c)/2c/d-(cn)-(h)c/d-(cn)/2c/d-('no2')(h)c/b-(cn)-(c/b)/2c/t-(cn)c-('no2')(c)-(h)/2c-('no2')(c)/2-(h)c-('no2')/2(c)-(h)o-(no)-(c)c/b-(no)-(c/b)/2c-(c)/2-('no2')/2c-(c)('no2')/3c/d-(c)('no2')c-(n)-(c)/2-(co)n-(c/b)-(co)c-(f)/3-(c)c-(f)/2-(h)-(c)c-(f)-(h)/2-(c)c-(f)/2-(c)/2c-(f)-(h)-(c)/2c-(f)-(c)/3c-(f)/2-(cl)-(c)c-(cl)/3-(c)c-(cl)/2-(h)-(c)c-(cl)-(h)/2-(c)c-(cl)/2-(c)/2c-(cl)-(h)-(c)/2c-(cl)-(c)/3c-(br)/3-(c)c-(br)-(h)/2-(c)c-(br)-(h)-(c)/2c-(br)-(c)/3c-(i)-(h)/2-(c)c-(i)-(h)-(c)/2c-(i)-(c)/3c-(i)/2(c)(h)c-(cl)-(br)-(h)-(c)n-(f)/2-(c)c-(cl)-(c)-(o)-(h)c-(i)(o)(h)/2c/d-(c)(cl)c/d-(f)/2c/d-(cl)/2c/d-(br)/2c/d-(f)-(cl)c/d-(f)-(br)c/d-(cl)-(br)c/d-(f)-(h)c/d-(cl)-(h)c/d-(br)-(h)c/d-(i)-(h)c/t-(cl)c/t-(br)c/t-(i)c/b-(f)-(c/b)/2c/b-(cl)-(c/b)/2c/b-(br)-(c/b)/2c/b-(i)-(c/b)/2c-(c/b)-(f)/3c-(c/b)-(br)-(h)/2c-(c/b)-(i)-(h)/2co-(c/b)(cl)co-(c/b)(br)co-(c/b)(i)c-(cl)/3-(c/d)c-(h)/3-(s)c-(c)-(h)/2-(s)c-(c)/2-(h)-(s)c-(c)/3-(s)c-(c/b)-(h)/2-(s)c-(c/d)-(h)/2-(s)c/b-(s)-(c/b)/2c/d-(h)-(s)c/d-(c)-(s)s-(c)-(h)s-(c/b)-(h)s-(c)/2s-(c)-(c/d)s-(c/d)/2s-(c/b)-(c)s-(c/b)/2s-(s)-(c)s-(s)-(c/b)s-(s)/2c-(so)-(h)/3c-(c)-(so)-(h)/2c-(c)/3-(so)c-(c/d)-(so)-(h)/2c/b-(so)-(c/b)/2so-(c)/2so-(c/b)/2c-(c)-('so2')(h)/2c-(c)/2-('so2')(h)c-(c)/3-('so2')c-(c/d)-('so2')(h)/2c-(c/b)-('so2')(h)/2c/b-('so2')-(c/b)/2c/d-(h)-('so2')c/d-(c)-('so2')'so2'-(c/d)(c/b)'so2'-(c/d)/2'so2'-(c)/2'so2'-(c)(c/b)'so2'-(c/b)/2'so2'-('so2')(c/b)'so2'-(c/d)(c)co-(s)-(c)s-(h)-(co)c-(s)-(f)/3cs-(n)/2n-(cs)-(h)/2s-(s)-(n)n-(s)-(c)/2so-(n)/2n-(so)-(c)/2'so2'-(n)/2n-('so2')(c)/2c/b-('so2n3')-(c/b)/2so-(c/b)(c)c-(h)/3('so4')'so4'-(c)/2c-(h)/2(c)('so4')c-(h)/3('so3')'so3'-(c)/2c-(h)/2(c)('so3')c-(h)(c)/2('so4')c-(c)/3('so4')c-(h)(c)/2('so3')c-(c)/3('so3')c-(h)(c)/2(so)c/b-('so3h')-(c/b)/2c-(s)/2-(c)/2c-(sn)-(h)/3c-(sn)-(c)-(h)/2c-(sn)-(c)/2-(h)c-(sn)-(c)/3c-(sn)-(c/b)-(h)/2c/b-(sn)-(c/b)/2c/d-(sn)-(h)sn-(c)/4sn-(c)/3-(cl)sn-(c)/2-(cl)/2sn-(c)-(cl)/3sn-(c)/3-(br)sn-(c)/3-(i)sn-(c)/3-(h)sn-(c/d)/4sn-(c/d)/3-(cl)sn-(c/d)/2-(cl)/2sn-(c/d)-(cl)/3sn-(c)/3-(c/d)sn-(c/b)/4sn-(c)/3-(c/b)sn-(c)/3-(sn)c-(pb)-(h)/3c-(pb)-(c)-(h)/2pb-(c)/4o-(cr)-(c)cr-(o)/4c-(zn)-(h)/3c-(zn)-(c)-(h)/2zn-(c)/2o-(ti)-(c)ti-(o)/4n-(ti)-(c)/2ti-(n)/4o-(v)-(c)v-(o)/4c-(cd)-(h)/3c-(cd)-(c)-(h)/2cd-(c)/2c-(al)-(h)/3c-(al)-(c)-(h)/2al-(c)/3c-(ge)-(c)-(h)/2ge-(c)/4ge-(ge)-(c)/3c-(hg)-(h)/3c-(hg)-(c)-(h)/2c-(hg)-(c)/2-(h)c/b-(hg)-(c/b)/2hg-(c)/2hg-(c)-(cl)hg-(c)-(br)hg-(c)-(i)hg-(c/b)/2hg-(c/b)-(cl)hg-(c/b)-(br)hg-(c/b)-(i)c-(p)(h)/3c-(p)(c)(h)/2c-(po)(h)/3c-(po)(c)(h)/2c-(pn)-(h)/3c-(pn)-(c)-(h)/2c/b-(p)-(c/b)/2c/b-(po)-(c/b)/2c/b-(pn)-(c/b)/2p-(c)/3p-(c)(cl)/2p-(c/b)/3p-(o)/3p-(n)/3po-(c)/3po-(c)(f)/2po-(c)(cl)(f)po-(c)(cl)/2po-(c)(o)(cl)po-(c)(o)/2po-(o)/3po-(o)/2(f)po-(c/b)/3po-(n)/3o-(c)(p)o-(h)(p)o-(c)(po)o-(h)(po)o-(po)/2o-(pn)-(c)n-(p)(c)/2n-(po)(c)/2pn-(c)/4pn-(c/b)/3-(c)pn-(pn)/2-(c)/2pn-(pn)/2-(c/b)/2pn-(pn)/2-(cl)/2pn-(pn)/2(o)/2c-(b)(h)/3c-(b)(c)(h)/2c-(b)(c)/2(h)c-('bo3')(c)(h)/2c/d-(b)(h)b-(c)/3b-(c)(f)/2b-(c)/2(cl)b-(c)/2(br)b-(c)/2(i)b-(c)/2(o)b-(c/d)(f)/2b-(o)/3b-(o)/2(cl)b-(o)(cl)/2b-(o)/2(h)b-(n)/3b-(n)/2(cl)b-(n)(cl)/2'bo3'-(c)/3o-(b)(h)o-(b)(c)n-(b)(c)/2b-(s)/3s-(b)(c)s-(b)(c/b)c/b-(pb)-(c/b)/2pb-(c/b)/4c-(h)/3(si)si-(c)/4si-(c)(h)/3si-(c/b)/4c/b-(si)-(c/b)/2c-(h)/2(c)(si)c-(c/d)/2-(c)-(h)c-(h)/2-(c/t)/2c-(h)/2-(c/b)/2c-(h)-(c/b)/3c-(c/b)/4c-(h)-(o)-(co)-(c)c-(o)/4c-(h)-(o)/3c-(c)/2-(o)-(c/b)c-(h)/2-(n)/2c-(h)/2-(c/b)-(n)n-(h)-(c/d)/2n-(c)-(c/d)/2n-(c)-(c/b)/2n-(c/b)/3n/a-(c/b)c-(h)/2-(c)-(n/a)c-(h)-(c)/2-(n/a)c-(c)/3-(n/a)c/d-(h)-(n)c/d-(c)-(n)c/b-(n/a)-(c/b)/2c/b-(h)-(n/i)/2co-(n)/2c-(c/d)-(cn)-(h)/2c-(c/b)-('no2')-(h)/2c-(co)-(n)-(c)-(h)c-(co)-(n)-(h)/2n-(c)-('no2')/2n-(c)-(c/b)-('no2')n-(c)/2-(no)n-(c)/2-('no2')c-(s)/2-(h)/2s-(c/d)-(h)s-(s)-(h)o-(so)-(h)o-(so)-(c)so-(o)/2c-(c/d)-(c)-('so2')-(h)c-(c/t)-('so2')-(h)/2c/t-('so2')'so2'-(o)/2'so2'-(c/t)-(c/b)o-('so2')-(h)o-('so2')-(c)c-(c)-('cl')-(f)-(h)c-(c)-(cl)/2-(f)c-(c)-(br)-(f)/2c-(h)/2-(co)-(cl)c-(h)-(co)-(cl)/2co-(c)-(f)c-(c/b)-(cl)-(h)/2co-(c)-(cl)co-(c)-(br)co-(c)-(i)c-(co)-(cl)-(c)-(h)c-(h)/3-(n/a)c-(h)/3-(n/i)c-(c/t)(h)/3co-(c/b)-(h)co-(co)(o)o-(c/t)(h)co-(c/d)-(c)c-('no2')(c)/3o-('no2')(c)c-('so2')(h)/3c-('bo3')(h)/3co-(c/d)-(n)Group Additivity Rules -----------------------------------------

Element

The following command give the Benson Group Additivity rule for the element:

BensonRule Element name

where:

BensonRule: The keyword for examining the Benson Group Additivity Rule database
Element: The keyword to retrieve the Benson Group Additivity Rule
name: the name of the benson group additivity rule to retrieve

For example, the following command:

BensonRule Element "o-(co)-(c)"

gives the output:

Group Additivity Rule -----------------------------------------BensonThermodynamicBase(o-(co)-(c)): Reference: 'Benson20210129'

H298: -45.13 S298:   8.61 [  300.0,  2.82] [  400.0,  3.79] [  500.0,  4.38] [  600.0,  4.73] [  800.0,  4.91] [ 1000.0,  5.03]

Group Additivity Rule -----------------------------------------

Single

The command:

BensonRuleTest Single "ch3/ch2/ch3" "c-(c)-(h)/3"

where:

BensonRuleTest: the keyword for Benson Atom tests
Single: The keyword signalling the testing of a single Benson Group Additivity Ruleelement
molecule: The molecule in Nancy linear form
element: The database name of the Benson Group Additivity Rule

The output is in three parts:

The structure of the molecule
The structure of the molecule with Benson Atoms substituted
The interpreted Benson Group Additivity Rule
The atoms in the molecule which match the rule

For example, to test one of the primary carbon Benson Rule on propane (quotes are used around the molecule and element because of the special characters:

BensonRuleTest Single "ch3/ch2/ch3" "c-(c)-(h)/3"

The output is:

Molecule -----------------------------------------------<?xml version="1.0" encoding="ISO-8859-1"?><molecule id="m1" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="a0" elementType="C" formalCharge="0"/> <atom id="a1" elementType="H" formalCharge="0"/> <atom id="a2" elementType="H" formalCharge="0"/> <atom id="a3" elementType="H" formalCharge="0"/> <atom id="a4" elementType="C" formalCharge="0"/> <atom id="a5" elementType="H" formalCharge="0"/> <atom id="a6" elementType="H" formalCharge="0"/> <atom id="a7" elementType="C" formalCharge="0"/> <atom id="a8" elementType="H" formalCharge="0"/> <atom id="a9" elementType="H" formalCharge="0"/> <atom id="a10" elementType="H" formalCharge="0"/> </atomArray> <bondArray> <bond id="b1" atomRefs2="a1 a0" order="S"/> <bond id="b2" atomRefs2="a2 a0" order="S"/> <bond id="b3" atomRefs2="a3 a0" order="S"/> <bond id="b4" atomRefs2="a4 a0" order="S"/> <bond id="b5" atomRefs2="a5 a4" order="S"/> <bond id="b6" atomRefs2="a6 a4" order="S"/> <bond id="b7" atomRefs2="a7 a4" order="S"/> <bond id="b8" atomRefs2="a8 a7" order="S"/> <bond id="b9" atomRefs2="a9 a7" order="S"/> <bond id="b10" atomRefs2="a10 a7" order="S"/> </bondArray></molecule>
Molecule -----------------------------------------------Molecule with Benson meta atoms ------------------------------<?xml version="1.0" encoding="ISO-8859-1"?><molecule id="m1" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="a0" elementType="H" formalCharge="0"/> <atom id="a1" elementType="H" formalCharge="0"/> <atom id="a2" elementType="H" formalCharge="0"/> <atom id="a3" elementType="H" formalCharge="0"/> <atom id="a4" elementType="H" formalCharge="0"/> <atom id="a5" elementType="H" formalCharge="0"/> <atom id="a6" elementType="H" formalCharge="0"/> <atom id="a7" elementType="H" formalCharge="0"/> <atom id="a8" elementType="C" formalCharge="0"> <scalar dictRef="cdk:partialCharge" dataType="xsd:double">0.0</scalar> </atom> <atom id="a9" elementType="C" formalCharge="0"> <scalar dictRef="cdk:partialCharge" dataType="xsd:double">0.0</scalar> </atom> <atom id="a10" elementType="C" formalCharge="0"> <scalar dictRef="cdk:partialCharge" dataType="xsd:double">0.0</scalar> </atom> </atomArray> <bondArray> <bond id="b1" atomRefs2="a0 a8" order="S"/> <bond id="b2" atomRefs2="a1 a8" order="S"/> <bond id="b3" atomRefs2="a2 a8" order="S"/> <bond id="b4" atomRefs2="a9 a8" order="S"/> <bond id="b5" atomRefs2="a3 a9" order="S"/> <bond id="b6" atomRefs2="a4 a9" order="S"/> <bond id="b7" atomRefs2="a10 a9" order="S"/> <bond id="b8" atomRefs2="a5 a10" order="S"/> <bond id="b9" atomRefs2="a6 a10" order="S"/> <bond id="b10" atomRefs2="a7 a10" order="S"/> </bondArray></molecule>Molecule with Benson meta atoms ------------------------------Benson Group Structure ----------------------------------Benson Group: c-(c)-(h)/3 Center: c [c,1] [h,3]Benson Group Structure ----------------------------------List of Atoms applied (2)--------------------------------------a8: Ca10: CList of Atoms applied ------------------------------------------

Full

The command:

BensonRuleTest Full molecule

where:

BensonRuleTest: the keyword for Benson Atom tests
Full: The keyword signalling the testing of Benson Group Additivity Rule on the molecule
molecule: The molecule in Nancy linear form

The output is in two parts:

The structure of the molecule
The moleucule with the BensonAtoms subsituted
The resulting Benson Group Additivity rules applied to the molecule

For example, to test Benson Group Additivity Rule recognition of JThermodynamics on propane (quotes are used around the molecule and element because of the special characters):

BensonRuleTest Full "ch3/ch2/ch3"

The output is:

Molecule -----------------------------------------------<?xml version="1.0" encoding="ISO-8859-1"?><molecule id="m1" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="a0" elementType="C" formalCharge="0"/> <atom id="a1" elementType="H" formalCharge="0"/> <atom id="a2" elementType="H" formalCharge="0"/> <atom id="a3" elementType="H" formalCharge="0"/> <atom id="a4" elementType="C" formalCharge="0"/> <atom id="a5" elementType="H" formalCharge="0"/> <atom id="a6" elementType="H" formalCharge="0"/> <atom id="a7" elementType="C" formalCharge="0"/> <atom id="a8" elementType="H" formalCharge="0"/> <atom id="a9" elementType="H" formalCharge="0"/> <atom id="a10" elementType="H" formalCharge="0"/> </atomArray> <bondArray> <bond id="b1" atomRefs2="a1 a0" order="S"/> <bond id="b2" atomRefs2="a2 a0" order="S"/> <bond id="b3" atomRefs2="a3 a0" order="S"/> <bond id="b4" atomRefs2="a4 a0" order="S"/> <bond id="b5" atomRefs2="a5 a4" order="S"/> <bond id="b6" atomRefs2="a6 a4" order="S"/> <bond id="b7" atomRefs2="a7 a4" order="S"/> <bond id="b8" atomRefs2="a8 a7" order="S"/> <bond id="b9" atomRefs2="a9 a7" order="S"/> <bond id="b10" atomRefs2="a10 a7" order="S"/> </bondArray></molecule>
Molecule -----------------------------------------------With Benson Atoms ----------------------------------------------------------<?xml version="1.0" encoding="ISO-8859-1"?><molecule id="m1" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="a0" elementType="H" formalCharge="0"/> <atom id="a1" elementType="H" formalCharge="0"/> <atom id="a2" elementType="H" formalCharge="0"/> <atom id="a3" elementType="H" formalCharge="0"/> <atom id="a4" elementType="H" formalCharge="0"/> <atom id="a5" elementType="H" formalCharge="0"/> <atom id="a6" elementType="H" formalCharge="0"/> <atom id="a7" elementType="H" formalCharge="0"/> <atom id="a8" elementType="C" formalCharge="0"> <scalar dictRef="cdk:partialCharge" dataType="xsd:double">0.0</scalar> </atom> <atom id="a9" elementType="C" formalCharge="0"> <scalar dictRef="cdk:partialCharge" dataType="xsd:double">0.0</scalar> </atom> <atom id="a10" elementType="C" formalCharge="0"> <scalar dictRef="cdk:partialCharge" dataType="xsd:double">0.0</scalar> </atom> </atomArray> <bondArray> <bond id="b1" atomRefs2="a0 a8" order="S"/> <bond id="b2" atomRefs2="a1 a8" order="S"/> <bond id="b3" atomRefs2="a2 a8" order="S"/> <bond id="b4" atomRefs2="a9 a8" order="S"/> <bond id="b5" atomRefs2="a3 a9" order="S"/> <bond id="b6" atomRefs2="a4 a9" order="S"/> <bond id="b7" atomRefs2="a10 a9" order="S"/> <bond id="b8" atomRefs2="a5 a10" order="S"/> <bond id="b9" atomRefs2="a6 a10" order="S"/> <bond id="b10" atomRefs2="a7 a10" order="S"/> </bondArray></molecule>With Benson Atoms ----------------------------------------------------------Contributions ----------------------------------------------------------BensonThermodynamicBase(c-(h)/3-(c)): Reference: 'Benson20210129'

H298: -10.01 S298:  30.29 [  300.0,  7.74] [  400.0,  9.24] [  500.0, 10.62] [  600.0, 12.84] [  800.0, 14.59] [ 1000.0, 14.77] [ 1500.0, 17.58]

BensonThermodynamicBase(c-(h)/2-(c)/2): Reference: 'Benson20210129'

H298:  -5.00 S298:   9.65 [  300.0,  5.59] [  400.0,  7.08] [  500.0,  8.43] [  600.0,  9.53] [  800.0, 11.23] [ 1000.0, 12.48] [ 1500.0, 14.25]

BensonThermodynamicBase(c-(h)/3-(c)): Reference: 'Benson20210129'

H298: -10.01 S298:  30.29 [  300.0,  7.74] [  400.0,  9.24] [  500.0, 10.62] [  600.0, 12.84] [  800.0, 14.59] [ 1000.0, 14.77] [ 1500.0, 17.58]

Total ------------------------------------------------------------------BensonThermodynamicBase(Total): Reference: 'Sum Total'

H298: -25.02 S298:  70.23 [  300.0, 21.07] [  400.0, 25.56] [  500.0, 29.67] [  600.0, 35.21] [  800.0, 40.41] [ 1000.0, 42.02] [ 1500.0, 49.41]------------------------------------------------------------------------

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