ThermophysicalData[Chemicals]
Property
access thermodynamic data
Calling Sequence
Parameters
Options
Description
Examples
References
Compatibility
Property(output, species, inputopts, opts)
output
-
symbol or string for the desired output quantity
species
symbol or string representing the required chemical
inputopts
(optional) equation of the form s=value, where s is temperature, "temperature", T or "T"
opts
(optional) one of more options, as described below
useunits : true or false show the output with units
explicit : true or false show the output in polynomial form
The Property function returns the thermodynamic data defined in McBride et al. (2002) and data on the molar Gibbs free energy of formation that is derived from it.
The data returned is at the standard state.
If species is a gas, the standard state is 1 bar.
If species is crystalline or liquid, the standard state is 1 atm.
The output parameter is one of Hmolar, Smolar, Cpmolar, MolarMass, HeatOfFormation or Comments. It can be given as a symbol or a string. Refer to the tables below for alternative names that are accepted by this command.
If output is Hmolar, Gmolar, Smolar or Cpmolar, then an equation of the form temperature=value needs to be supplied.
temperature can be replaced by "temperature", T or "T".
value can be a name, a numeric value, or a numeric value with a unit of K .
If value is a name and explicit is false (the default), then the unevaluated function is returned.
If value is a name and explicit=true or explicit is specified, then an expression in value is returned. The expression is an empirical correlation for output as defined in McBride et al. (2002), or data on the molar Gibbs free energy of formation that is derived from such correlations.
If value is numeric, then it is assumed to be the temperature in Kelvin.
If value is numeric with a unit of K or if useunit=true or useunit is specified, then the result returned by Property will have a unit. No other temperature unit apart from K can be used.
This table describes the results returned by the Property command.
Output
Quantity
Unit of Returned Value
Hmolar, HMOLAR, molar_specific_enthalpy, molarspecificenthalpy
Molar enthalpy
J/mol
Gmolar, GMOLAR, molar_gibbs_free_energy_of_formation, molargibbsfreeenergyofformation
Molar Gibbs free energy of formation
Smolar, SMOLAR, molar_specific_entropy, molarspecificentropy
Molar entropy
J/mol/K
Cpmolar, CPMOLAR, molar_specific_constant_pressure_specific_heat, molarspecificconstantpressurespecificheat
Molar heat capacity at constant pressure
If output is MolarMass or HeatOfFormation, then the following is true.
If the option useunit has the value true, the result returned by the Property command will have a unit.
This table describes the data returned by the Property command.
MolarMass, M, MOLARMASS, MOLAR_MASS, MOLEMASS, molar_mass, molemass
Molar mass
g/mol
HeatOfFormation
Heat of formation at 298.15
If output is Comments then additional information (as defined in McBride et al., 2002) about the chemical is returned.
with⁡ThermophysicalData:-Chemicals
GetSpecies,Property
Determine the enthalpy of CO2 with and without units
Property⁡Hmolar,CO2,temperature=300
−393441.2212
Property⁡Hmolar,CO2,temperature=300⁢Unit⁡K
−393441.2212⁢Jmol
Determine the molecular weight of CO2 with and without units
Property⁡MolarMass,CO2
44.0095000
Property⁡MolarMass,CO2,useunits
44.0095000⁢gmol
Return an empirical correlation for the molar enthalpy of CO2
Property⁡Hmolar,CO2,temperature=T,explicit
8.314510⁢T⁢−49436.50540T2−626.4116010⁢ln⁡TT+5.301725240+0.001251906908⁢T−7.091029093×10−8⁢T2−1.922497195×10−10⁢T3+5.699355602×10−14⁢T4−45281.98460T200.000≤T≤1000.000−117696.2419T2−1788.791477⁢ln⁡TT+8.291523190−0.00004611578390⁢T+1.621225627×10−9⁢T2−4.727633280×10−13⁢T3+1.266007318×10−16⁢T4−39083.50590T1000.000<T≤6000.0001.544423287×109T2+1.016847056×106⁢ln⁡TT−256.1405230+0.01684700540⁢T−7.270614457×10−7⁢T2+1.747855210×10−11⁢T3−1.768470300×10−16⁢T4−8.043214510×106T6000.000<T≤20000.000undefinedotherwise
Given an enthalpy, backsolve for the temperature
fsolve⁡Property⁡Hmolar,CO2,temperature=T=−393811.1213⁢Unit⁡Jmol,T=280⁢Unit⁡K
289.9999991⁢K
Calculate the Gibbs Energy of Formation of ammonia at 298.15 K, given the reaction N2⁡g+3H2⁡g→2NH3⁡g
with⁡UnitsSimple:
Temperature
T≔298.15⁢Unit⁡K
T≔298.15⁢K
Enthalpy
h_N2≔Property⁡Hmolar,N2,temperature=T;h_H2≔Property⁡Hmolar,H2,temperature=T;h_NH3≔Property⁡Hmolar,NH3,temperature=T
h_N2≔9.915884626×10−6⁢Jmol
h_H2≔−4.957942313×10−6⁢Jmol
h_NH3≔−45940.00004⁢Jmol
Entropy
s_N2≔Property⁡Smolar,N2,temperature=T;s_H2≔Property⁡Smolar,H2,temperature=T;s_NH3≔Property⁡Smolar,NH3,temperature=T
s_N2≔191.6097115⁢Jmol⁢K
s_H2≔130.6810143⁢Jmol⁢K
s_NH3≔192.7702891⁢Jmol⁢K
Change in enthalpy and entropy per mole of NH3
DeltaH≔0.5⁢2⁢h_NH3−h_N2−3⁢h_H2;DeltaS≔0.5⁢2⁢s_NH3−s_N2−3⁢s_H2
DeltaH≔−45940.00004⁢Jmol
DeltaS≔−99.05608810⁢Jmol⁢K
Hence the Gibbs Energy of Formation
DeltaG≔DeltaH−DeltaS⁢T
DeltaG≔−16406.42737⁢Jmol
convert⁡DeltaG,units,kJmol
−16.40642737⁢kJmol
Verification:
Property⁡Gmolar,NH3,temperature=T,useunits
−16406.42732⁢Jmol
McBride, Bonnie J.; Zehe, Michael J.; and Gordon, Sanford. NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species; 2002; https://www.grc.nasa.gov/WWW/CEAWeb/TP-2002-21556.htm (6 Dec 2017).
The ThermophysicalData:-Chemicals:-Property command was introduced in Maple 2018.
For more information on Maple 2018 changes, see Updates in Maple 2018.
The ThermophysicalData:-Chemicals:-Property command was updated in Maple 2022.
The output option was updated in Maple 2022.
See Also
ThermophysicalData
ThermophysicalData/Chemicals/ChemicalNames
ThermophysicalData/Chemicals/GetSpecies
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