thermo.chemical module¶

class
thermo.chemical.
Chemical
(ID, T=298.15, P=101325)[source]¶ Bases:
object
Class for obtaining properties of chemicals. Considered somewhat stable, but changes to some methods are expected.
Default initialization is for 298.15 K, 1 atm. Goal is for, when a method fails, a warning is printed.
Attributes
legal_status
Dictionary of legal status indicators for the chemical. economic_status
Dictionary of economic status indicators for the chemical. alpha
Thermal diffusivity of the chemical at its current temperature, pressure, and phase in units of m^2/s. alphag
Thermal diffusivity of the gas phase of the chemical at its current temperature and pressure, in units of m^2/s. alphal
Thermal diffusivity of the liquid phase of the chemical at its current temperature and pressure, in units of m^2/s. aromatic_rings
Number of aromatic rings in a chemical, computed with RDKit from a chemical’s SMILES. atom_fractions
Dictionary of atom:fractional occurence of the elements in a chemical. Bvirial
Second virial coefficient of the gas phase of the chemical at its current temperature and pressure, in units of mol/m^3. charge
Charge of a chemical, computed with RDKit from a chemical’s SMILES. Cp
Mass heat capacity of the chemical at its current phase and temperature, in units of J/kg/K. Cpg
Gasphase heat capacity of the chemical at its current temperature, in units of J/kg/K. Cpgm
Gasphase ideal gas heat capacity of the chemical at its current temperature, in units of J/mol/K. Cpl
Liquidphase heat capacity of the chemical at its current temperature, in units of J/kg/K. Cplm
Liquidphase heat capacity of the chemical at its current temperature, in units of J/mol/K. Cpm
Molar heat capacity of the chemical at its current phase and temperature, in units of J/mol/K. Cps
Solidphase heat capacity of the chemical at its current temperature, in units of J/kg/K. Cpsm
Solidphase heat capacity of the chemical at its current temperature, in units of J/mol/K. Cvg
Gasphase idealgas contantvolume heat capacity of the chemical at its current temperature, in units of J/kg/K. Cvgm
Gasphase idealgas contantvolume heat capacity of the chemical at its current temperature, in units of J/mol/K. eos
Equation of state object held by the chemical; used to calculate excess thermodynamic quantities, and also provides a vapor pressure curve, enthalpy of vaporization curve, fugacity, thermodynamic partial derivatives, and more; see thermo.eos
for a full listing.Hill
Hill formula of a compound. Hvap
Enthalpy of vaporization of the chemical at its current temperature, in units of J/kg. Hvapm
Enthalpy of vaporization of the chemical at its current temperature, in units of J/mol. isentropic_exponent
Gasphase idealgas isentropic exponent of the chemical at its current temperature, dimensionless. isobaric_expansion
Isobaric (constantpressure) expansion of the chemical at its current phase and temperature, in units of 1/K. isobaric_expansion_g
Isobaric (constantpressure) expansion of the gas phase of the chemical at its current temperature and pressure, in units of 1/K. isobaric_expansion_l
Isobaric (constantpressure) expansion of the liquid phase of the chemical at its current temperature and pressure, in units of 1/K. JT
Joule Thomson coefficient of the chemical at its current phase and temperature, in units of K/Pa. JTg
Joule Thomson coefficient of the chemical in the gas phase at its current temperature and pressure, in units of K/Pa. JTl
Joule Thomson coefficient of the chemical in the liquid phase at its current temperature and pressure, in units of K/Pa. k
Thermal conductivity of the chemical at its current phase, temperature, and pressure in units of W/m/K. kg
Thermal conductivity of the chemical in the gas phase at its current temperature and pressure, in units of W/m/K. kl
Thermal conductivity of the chemical in the liquid phase at its current temperature and pressure, in units of W/m/K. mass_fractions
Dictionary of atom:massweighted fractional occurence of elements. mu
Viscosity of the chemical at its current phase, temperature, and pressure in units of Pa*s. mug
Viscosity of the chemical in the gas phase at its current temperature and pressure, in units of Pa*s. mul
Viscosity of the chemical in the liquid phase at its current temperature and pressure, in units of Pa*s. nu
Kinematic viscosity of the the chemical at its current temperature, pressure, and phase in units of m^2/s. nug
Kinematic viscosity of the gas phase of the chemical at its current temperature and pressure, in units of m^2/s. nul
Kinematic viscosity of the liquid phase of the chemical at its current temperature and pressure, in units of m^2/s. Parachor
Parachor of the chemical at its current temperature and pressure, in units of N^0.25*m^2.75/mol. permittivity
Relative permittivity of the chemical at its current temperature, dimensionless. Poynting
Poynting correction factor for use in phase equilibria methods based on activity coefficients or other reference states. Pr
Prandtl number of the chemical at its current temperature, pressure, and phase; dimensionless. Prg
Prandtl number of the gas phase of the chemical at its current temperature and pressure, dimensionless. Prl
Prandtl number of the liquid phase of the chemical at its current temperature and pressure, dimensionless. Psat
Vapor pressure of the chemical at its current temperature, in units of Pa. PSRK_groups
Dictionary of PSRK subgroup: count groups for the PSRK subgroups, as determined by DDBST’s online service. rdkitmol
RDKit object of the chemical, without hydrogen. rdkitmol_Hs
RDKit object of the chemical, with hydrogen. rho
Mass density of the chemical at its current phase and temperature and pressure, in units of kg/m^3. rhog
Gasphase mass density of the chemical at its current temperature and pressure, in units of kg/m^3. rhogm
Molar density of the chemical in the gas phase at the current temperature and pressure, in units of mol/m^3. rhol
Liquidphase mass density of the chemical at its current temperature and pressure, in units of kg/m^3. rholm
Molar density of the chemical in the liquid phase at the current temperature and pressure, in units of mol/m^3. rhom
Molar density of the chemical at its current phase and temperature and pressure, in units of mol/m^3. rhos
Solidphase mass density of the chemical at its current temperature, in units of kg/m^3. rhosm
Molar density of the chemical in the solid phase at the current temperature and pressure, in units of mol/m^3. rings
Number of rings in a chemical, computed with RDKit from a chemical’s SMILES. sigma
Surface tension of the chemical at its current temperature, in units of N/m. solubility_parameter
Solubility parameter of the chemical at its current temperature and pressure, in units of Pa^0.5. UNIFAC_Dortmund_groups
Dictionary of Dortmund UNIFAC subgroup: count groups for the Dortmund UNIFAC subgroups, as determined by DDBST’s online service. UNIFAC_groups
Dictionary of UNIFAC subgroup: count groups for the original UNIFAC subgroups, as determined by DDBST’s online service. UNIFAC_R
UNIFAC R (normalized Van der Waals volume), dimensionless. UNIFAC_Q
UNIFAC Q (normalized Van der Waals area), dimensionless. Van_der_Waals_area
Unnormalized Van der Waals area, in units of m^2/mol. Van_der_Waals_volume
Unnormalized Van der Waals volume, in units of m^3/mol. Vm
Molar volume of the chemical at its current phase and temperature and pressure, in units of m^3/mol. Vmg
Gasphase molar volume of the chemical at its current temperature and pressure, in units of mol/m^3. Vml
Liquidphase molar volume of the chemical at its current temperature and pressure, in units of mol/m^3. Vms
Solidphase molar volume of the chemical at its current temperature, in units of mol/m^3. Z
Compressibility factor of the chemical at its current phase and temperature and pressure, dimensionless. Zg
Compressibility factor of the chemical in the gas phase at the current temperature and pressure, dimensionless. Zl
Compressibility factor of the chemical in the liquid phase at the current temperature and pressure, dimensionless. Zs
Compressibility factor of the chemical in the solid phase at the current temperature and pressure, dimensionless. T (float) Temperature of the chemical, [K] P (float) Pressure of the chemical, [Pa] phase (str) Phase of the chemical; one of ‘s’, ‘l’, ‘g’, or ‘l/g’. ID (str) User specified string by which the chemical’s CAS was looked up. CAS (str) The CAS number of the chemical. PubChem (int) PubChem Compound identifier (CID) of the chemical; all chemicals are sourced from their database. Chemicals can be looked at online at https://pubchem.ncbi.nlm.nih.gov. MW (float) Molecular weight of the compound, g/mol. formula (str) Molecular formula of the compound. atoms (dict) dictionary of counts of individual atoms, indexed by symbol with proper capitalization, [] similarity_variable (float) Similarity variable, see thermo.elements.similarity_variable
for the definition, [mol/g]smiles (str) Simplified molecularinput lineentry system representation of the compound. InChI (str) IUPAC International Chemical Identifier of the compound. InChI_Key (str) 25character hash of the compound’s InChI. IUPAC_name (str) Preferred IUPAC name for a compound. synonyms (list[str]) All synonyms for the compound found in PubChem, sorted by popularity. Tm (float) Melting temperature [K] Tb (float) Boiling temperature [K] Tc (float) Critical temperature [K] Pc (float) Critical pressure [Pa] Vc (float) Critical volume [m^3/mol] Zc (float) Critical compressibility [] rhoc (float) Critical density [kg/m^3] rhocm (float) Critical molar density [mol/m^3] omega (float) Acentric factor [] StielPolar (float) Stiel Polar factor, see thermo.acentric.StielPolar
for the definition []Tt (float) Triple temperature, [K] Pt (float) Triple pressure, [Pa] Hfus (float) Enthalpy of fusion [J/kg] Hfusm (float) Molar enthalpy of fusion [J/mol] Hsub (float) Enthalpy of sublimation [J/kg] Hsubm (float) Molar enthalpy of sublimation [J/mol] Hf (float) Enthalpy of formation [J/mol] Hc (float) Molar enthalpy of combustion [J/mol] Tflash (float) Flash point of the chemical, [K] Tautoignition (float) Autoignition point of the chemical, [K] LFL (float) Lower flammability limit of the gas in an atmosphere at STP, [mole fraction] UFL (float) Upper flammability limit of the gas in an atmosphere at STP, [mole fraction] TWA (tuple[quantity, unit]) TimeWeighted Average limit on worker exposure to dangerous chemicals. STEL (tuple[quantity, unit]) Shortterm Exposure limit on worker exposure to dangerous chemicals. Ceiling (tuple[quantity, unit]) Ceiling limits on worker exposure to dangerous chemicals. Skin (bool) Whether or not a chemical can be absorbed through the skin. Carcinogen (str or dict) Carcinogen status information. dipole (float) Dipole moment, [debye] Stockmayer (float) LennardJones depth of potentialenergy minimum over k, [K] molecular_diameter (float) LennardJones molecular diameter, [Angstrom] GWP (float) Global warming potential (default 100year outlook), [(impact/mass chemical)/(impact/mass CO2)] ODP (float) Ozone Depletion potential, [(impact/mass chemical)/(impact/mass CFC11)]; logP (float) Octanolwater partition coefficient, [] RI (float) Refractive Index on the Na D line, [] RIT (float) Temperature at which refractive index reading was made conductivity (float) Electrical conductivity of the fluid, [S/m] conductivityT (float) Temperature at which conductivity measurement was made VaporPressure (object) Instance of thermo.vapor_pressure.VaporPressure
, with data and methods loaded for the chemical; performs the actual calculations of vapor pressure of the chemical.EnthalpyVaporization (object) Instance of thermo.phase_change.EnthalpyVaporization
, with data and methods loaded for the chemical; performs the actual calculations of molar enthalpy of vaporization of the chemical.VolumeSolid (object) Instance of thermo.volume.VolumeSolid
, with data and methods loaded for the chemical; performs the actual calculations of molar volume of the solid phase of the chemical.VolumeLiquid (object) Instance of thermo.volume.VolumeLiquid
, with data and methods loaded for the chemical; performs the actual calculations of molar volume of the liquid phase of the chemical.VolumeGas (object) Instance of thermo.volume.VolumeGas
, with data and methods loaded for the chemical; performs the actual calculations of molar volume of the gas phase of the chemical.HeatCapacitySolid (object) Instance of thermo.heat_capacity.HeatCapacitySolid
, with data and methods loaded for the chemical; performs the actual calculations of molar heat capacity of the solid phase of the chemical.HeatCapacityLiquid (object) Instance of thermo.heat_capacity.HeatCapacityLiquid
, with data and methods loaded for the chemical; performs the actual calculations of molar heat capacity of the liquid phase of the chemical.HeatCapacityGas (object) Instance of thermo.heat_capacity.HeatCapacityGas
, with data and methods loaded for the chemical; performs the actual calculations of molar heat capacity of the gas phase of the chemical.ViscosityLiquid (object) Instance of thermo.viscosity.ViscosityLiquid
, with data and methods loaded for the chemical; performs the actual calculations of viscosity of the liquid phase of the chemical.ViscosityGas (object) Instance of thermo.viscosity.ViscosityGas
, with data and methods loaded for the chemical; performs the actual calculations of viscosity of the gas phase of the chemical.ThermalConductivityLiquid (object) Instance of thermo.thermal_conductivity.ThermalConductivityLiquid
, with data and methods loaded for the chemical; performs the actual calculations of thermal conductivity of the liquid phase of the chemical.ThermalConductivityGas (object) Instance of thermo.thermal_conductivity.ThermalConductivityGas
, with data and methods loaded for the chemical; performs the actual calculations of thermal conductivity of the gas phase of the chemical.SurfaceTension (object) Instance of thermo.interface.SurfaceTension
, with data and methods loaded for the chemical; performs the actual calculations of surface tension of the chemical.Permittivity (object) Instance of thermo.permittivity.Permittivity
, with data and methods loaded for the chemical; performs the actual calculations of permittivity of the chemical.Psat_298 (float) Vapor pressure of the chemical at 298.15 K, [Pa] phase_STP (str) Phase of the chemical at 298.15 K and 101325 Pa; one of ‘s’, ‘l’, ‘g’, or ‘l/g’. Vml_Tb (float) Molar volume of liquid phase at the normal boiling point [m^3/mol] Vml_Tm (float) Molar volume of liquid phase at the melting point [m^3/mol] Vml_STP (float) Molar volume of liquid phase at 298.15 K and 101325 Pa [m^3/mol] Vmg_STP (float) Molar volume of gas phase at 298.15 K and 101325 Pa [m^3/mol] Hvap_Tbm (float) Molar enthalpy of vaporization at the normal boiling point [J/mol] Hvap_Tb (float) Mass enthalpy of vaporization at the normal boiling point [J/kg] Methods
Bond
([L])Capillary
([V])Grashof
([Tw, L])Jakob
([Tw])Peclet_heat
([V, D])Reynolds
([V, D])Tsat
(P)Weber
([V, D])calc_H
(T, P)calc_H_excess
(T, P)calc_S
(T, P)calc_S_excess
(T, P)calculate
([T, P])calculate_PH
(P, H)calculate_PS
(P, S)calculate_TH
(T, H)calculate_TS
(T, S)draw_2d
([width, height, Hs])Interface for drawing a 2D image of the molecule. draw_3d
([width, height, style, Hs])Interface for drawing an interactive 3D view of the molecule. set_TP_sources
()set_constant_sources
()set_constants
()set_eos
(T, P[, eos])set_ref
([T_ref, P_ref, phase_ref, H_ref, S_ref])set_thermo
()
A
¶ Helmholtz energy of the chemical at its current temperature and pressure, in units of J/kg.
This property requires that
thermo.chemical.set_thermo
ran successfully to be accurate. It also depends on the molar volume of the chemical at its current conditions.

Am
¶ Helmholtz energy of the chemical at its current temperature and pressure, in units of J/mol.
This property requires that
thermo.chemical.set_thermo
ran successfully to be accurate. It also depends on the molar volume of the chemical at its current conditions.

Bvirial
¶ Second virial coefficient of the gas phase of the chemical at its current temperature and pressure, in units of mol/m^3.
This property uses the objectoriented interface
thermo.volume.VolumeGas
, converting its result withthermo.utils.B_from_Z
.Examples
>>> Chemical('water').Bvirial 0.0009596286322838357

Cp
¶ Mass heat capacity of the chemical at its current phase and temperature, in units of J/kg/K.
Utilizes the object oriented interfaces
thermo.heat_capacity.HeatCapacitySolid
,thermo.heat_capacity.HeatCapacityLiquid
, andthermo.heat_capacity.HeatCapacityGas
to perform the actual calculation of each property. Note that those interfaces provide output in molar units (J/mol/K).Examples
>>> w = Chemical('water') >>> w.Cp, w.phase (4180.597021827336, 'l') >>> Chemical('palladium').Cp 234.26767209171211

Cpg
¶ Gasphase heat capacity of the chemical at its current temperature, in units of J/kg/K. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacityGas
; each Chemical instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> w = Chemical('water', T=520) >>> w.Cpg 1967.6698314620658

Cpgm
¶ Gasphase ideal gas heat capacity of the chemical at its current temperature, in units of J/mol/K. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacityGas
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('water').Cpgm 33.583577868850675 >>> Chemical('water').HeatCapacityGas.T_dependent_property(320) 33.67865044005934 >>> Chemical('water').HeatCapacityGas.T_dependent_property_integral(300, 320) 672.6480417835064

Cpl
¶ Liquidphase heat capacity of the chemical at its current temperature, in units of J/kg/K. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacityLiquid
; each Chemical instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Chemical('water', T=320).Cpl 4177.518996988284
Ideal entropy change of water from 280 K to 340 K, output converted back to massbased units of J/kg/K.
>>> dSm = Chemical('water').HeatCapacityLiquid.T_dependent_property_integral_over_T(280, 340) >>> property_molar_to_mass(dSm, Chemical('water').MW) 812.1024585274956

Cplm
¶ Liquidphase heat capacity of the chemical at its current temperature, in units of J/mol/K. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacityLiquid
; each Chemical instance creates one to actually perform the calculations.Notes
Some methods give heat capacity along the saturation line, some at 1 atm but only up to the normal boiling point, and some give heat capacity at 1 atm up to the normal boiling point and then along the saturation line. Realliquid heat capacity is pressure dependent, but this interface is not.
Examples
>>> Chemical('water').Cplm 75.31462591538556 >>> Chemical('water').HeatCapacityLiquid.T_dependent_property(320) 75.2591744360631 >>> Chemical('water').HeatCapacityLiquid.T_dependent_property_integral(300, 320) 1505.0619005000553

Cpm
¶ Molar heat capacity of the chemical at its current phase and temperature, in units of J/mol/K.
Utilizes the object oriented interfaces
thermo.heat_capacity.HeatCapacitySolid
,thermo.heat_capacity.HeatCapacityLiquid
, andthermo.heat_capacity.HeatCapacityGas
to perform the actual calculation of each property.Examples
>>> Chemical('cubane').Cpm 137.05489206785944 >>> Chemical('ethylbenzene', T=550, P=3E6).Cpm 294.18449553310046

Cps
¶ Solidphase heat capacity of the chemical at its current temperature, in units of J/kg/K. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacitySolid
; each Chemical instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Chemical('palladium', T=400).Cps 241.63563239992484 >>> Pd = Chemical('palladium', T=400) >>> Cpsms = [Pd.HeatCapacitySolid.T_dependent_property(T) for T in np.linspace(300,500, 5)] >>> [property_molar_to_mass(Cps, Pd.MW) for Cps in Cpsms] [234.40150347679008, 238.01856793835751, 241.63563239992484, 245.25269686149224, 248.86976132305958]

Cpsm
¶ Solidphase heat capacity of the chemical at its current temperature, in units of J/mol/K. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacitySolid
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('palladium').Cpsm 24.930765664000003 >>> Chemical('palladium').HeatCapacitySolid.T_dependent_property(320) 25.098979200000002 >>> Chemical('palladium').HeatCapacitySolid.all_methods set(["Perry's Table 2151", 'CRC Standard Thermodynamic Properties of Chemical Substances', 'Lastovka, Fulem, Becerra and Shaw (2008)'])

Cvg
¶ Gasphase idealgas contantvolume heat capacity of the chemical at its current temperature, in units of J/kg/K. Subtracts R from the idealgas heat capacity; does not include pressurecompensation from an equation of state.
Examples
>>> w = Chemical('water', T=520) >>> w.Cvg 1506.1471795798861

Cvgm
¶ Gasphase idealgas contantvolume heat capacity of the chemical at its current temperature, in units of J/mol/K. Subtracts R from the idealgas heat capacity; does not include pressurecompensation from an equation of state.
Examples
>>> w = Chemical('water', T=520) >>> w.Cvgm 27.13366316134193

Hill
¶ Hill formula of a compound. For a description of the Hill system, see
thermo.elements.atoms_to_Hill
.Examples
>>> Chemical('furfuryl alcohol').Hill 'C5H6O2'

Hvap
¶ Enthalpy of vaporization of the chemical at its current temperature, in units of J/kg.
This property uses the objectoriented interface
thermo.phase_change.EnthalpyVaporization
, but converts its results from molar to mass units.Examples
>>> Chemical('water', T=320).Hvap 2389540.219347256

Hvapm
¶ Enthalpy of vaporization of the chemical at its current temperature, in units of J/mol. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.phase_change.EnthalpyVaporization
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('water', T=320).Hvapm 43048.23612280223 >>> Chemical('water').EnthalpyVaporization.T_dependent_property(320) 43048.23612280223 >>> Chemical('water').EnthalpyVaporization.all_methods set(['VDI_PPDS', 'MORGAN_KOBAYASHI', 'VETERE', 'VELASCO', 'LIU', 'COOLPROP', 'CRC_HVAP_298', 'CLAPEYRON', 'SIVARAMAN_MAGEE_KOBAYASHI', 'ALIBAKHSHI', 'DIPPR_PERRY_8E', 'RIEDEL', 'CHEN', 'PITZER', 'CRC_HVAP_TB'])

JT
¶ Joule Thomson coefficient of the chemical at its current phase and temperature, in units of K/Pa.
\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P  V\right] = \frac{V}{C_p}\left(\beta T1\right)\]Examples
>>> Chemical('water').JT 2.2150394958666407e07

JTg
¶ Joule Thomson coefficient of the chemical in the gas phase at its current temperature and pressure, in units of K/Pa.
\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P  V\right] = \frac{V}{C_p}\left(\beta T1\right)\]Utilizes the temperaturederivative method of
thermo.volume.VolumeGas
and the temperaturedependent heat capacity methodthermo.heat_capacity.HeatCapacityGas
to obtain the properties required for the actual calculation.Examples
>>> Chemical('dodecane', T=400, P=1000).JTg 5.4089897835384913e05

JTl
¶ Joule Thomson coefficient of the chemical in the liquid phase at its current temperature and pressure, in units of K/Pa.
\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P  V\right] = \frac{V}{C_p}\left(\beta T1\right)\]Utilizes the temperaturederivative method of
thermo.volume.VolumeLiquid
and the temperaturedependent heat capacity methodthermo.heat_capacity.HeatCapacityLiquid
to obtain the properties required for the actual calculation.Examples
>>> Chemical('dodecane', T=400).JTl 3.1037120844444807e07

PSRK_groups
¶ Dictionary of PSRK subgroup: count groups for the PSRK subgroups, as determined by DDBST’s online service.
Examples
>>> pprint(Chemical('Cumene').PSRK_groups) {1: 2, 9: 5, 13: 1}

Parachor
¶ Parachor of the chemical at its current temperature and pressure, in units of N^0.25*m^2.75/mol.
\[P = \frac{\sigma^{0.25} MW}{\rho_L  \rho_V}\]Calculated based on surface tension, density of the liquid and gas phase, and molecular weight. For uses of this property, see
thermo.utils.Parachor
.Examples
>>> Chemical('octane').Parachor 6.291693072841486e05

Poynting
¶ Poynting correction factor for use in phase equilibria methods based on activity coefficients or other reference states. Performs the shortcut calculation assuming molar volume is independent of pressure.
\[\text{Poy} = \exp\left[\frac{V_l (PP^{sat})}{RT}\right]\]The full calculation normally returns values very close to the approximate ones. This property is defined in terms of pure components only.
Notes
The full equation shown below can be used as follows:
\[\text{Poy} = \exp\left[\frac{\int_{P_i^{sat}}^P V_i^l dP}{RT}\right]\]>>> from scipy.integrate import quad >>> c = Chemical('pentane', T=300, P=1E7) >>> exp(quad(lambda P : c.VolumeLiquid(c.T, P), c.Psat, c.P)[0]/R/c.T) 1.5821826990975127
Examples
>>> Chemical('pentane', T=300, P=1E7).Poynting 1.5743051250679803

Pr
¶ Prandtl number of the chemical at its current temperature, pressure, and phase; dimensionless.
\[Pr = \frac{C_p \mu}{k}\]Examples
>>> Chemical('acetone').Pr 4.450368847076066

Prg
¶ Prandtl number of the gas phase of the chemical at its current temperature and pressure, dimensionless.
\[Pr = \frac{C_p \mu}{k}\]Utilizes the temperature and pressure dependent object oriented interfaces
thermo.viscosity.ViscosityGas
,thermo.thermal_conductivity.ThermalConductivityGas
, andthermo.heat_capacity.HeatCapacityGas
to calculate the actual properties.Examples
>>> Chemical('NH3').Prg 0.847263731933008

Prl
¶ Prandtl number of the liquid phase of the chemical at its current temperature and pressure, dimensionless.
\[Pr = \frac{C_p \mu}{k}\]Utilizes the temperature and pressure dependent object oriented interfaces
thermo.viscosity.ViscosityLiquid
,thermo.thermal_conductivity.ThermalConductivityLiquid
, andthermo.heat_capacity.HeatCapacityLiquid
to calculate the actual properties.Examples
>>> Chemical('nitrogen', T=70).Prl 2.7655015690791696

Psat
¶ Vapor pressure of the chemical at its current temperature, in units of Pa. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.vapor_pressure.VaporPressure
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('water', T=320).Psat 10533.614271198725 >>> Chemical('water').VaporPressure.T_dependent_property(320) 10533.614271198725 >>> Chemical('water').VaporPressure.all_methods set(['VDI_PPDS', 'BOILING_CRITICAL', 'WAGNER_MCGARRY', 'AMBROSE_WALTON', 'COOLPROP', 'LEE_KESLER_PSAT', 'EOS', 'ANTOINE_POLING', 'SANJARI', 'DIPPR_PERRY_8E', 'Edalat'])

U
¶ Internal energy of the chemical at its current temperature and pressure, in units of J/kg.
This property requires that
thermo.chemical.set_thermo
ran successfully to be accurate. It also depends on the molar volume of the chemical at its current conditions.

UNIFAC_Dortmund_groups
¶ Dictionary of Dortmund UNIFAC subgroup: count groups for the Dortmund UNIFAC subgroups, as determined by DDBST’s online service.
Examples
>>> pprint(Chemical('Cumene').UNIFAC_Dortmund_groups) {1: 2, 9: 5, 13: 1}

UNIFAC_Q
¶ UNIFAC Q (normalized Van der Waals area), dimensionless. Used in the UNIFAC model.
Examples
>>> Chemical('decane').UNIFAC_Q 6.016

UNIFAC_R
¶ UNIFAC R (normalized Van der Waals volume), dimensionless. Used in the UNIFAC model.
Examples
>>> Chemical('benzene').UNIFAC_R 3.1878

UNIFAC_groups
¶ Dictionary of UNIFAC subgroup: count groups for the original UNIFAC subgroups, as determined by DDBST’s online service.
Examples
>>> pprint(Chemical('Cumene').UNIFAC_groups) {1: 2, 9: 5, 13: 1}

Um
¶ Internal energy of the chemical at its current temperature and pressure, in units of J/mol.
This property requires that
thermo.chemical.set_thermo
ran successfully to be accurate. It also depends on the molar volume of the chemical at its current conditions.

Van_der_Waals_area
¶ Unnormalized Van der Waals area, in units of m^2/mol.
Examples
>>> Chemical('hexane').Van_der_Waals_area 964000.0

Van_der_Waals_volume
¶ Unnormalized Van der Waals volume, in units of m^3/mol.
Examples
>>> Chemical('hexane').Van_der_Waals_volume 6.8261966e05

Vm
¶ Molar volume of the chemical at its current phase and temperature and pressure, in units of m^3/mol.
Utilizes the object oriented interfaces
thermo.volume.VolumeSolid
,thermo.volume.VolumeLiquid
, andthermo.volume.VolumeGas
to perform the actual calculation of each property.Examples
>>> Chemical('ethylbenzene', T=550, P=3E6).Vm 0.00017758024401627633

Vmg
¶ Gasphase molar volume of the chemical at its current temperature and pressure, in units of mol/m^3. For calculation of this property at other temperatures or pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeGas
; each Chemical instance creates one to actually perform the calculations.Examples
Estimate the molar volume of the core of the sun, at 15 million K and 26.5 PetaPascals, assuming pure helium (actually 68% helium):
>>> Chemical('helium', T=15E6, P=26.5E15).Vmg 4.805464238181197e07

Vml
¶ Liquidphase molar volume of the chemical at its current temperature and pressure, in units of mol/m^3. For calculation of this property at other temperatures or pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeLiquid
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('cyclobutane', T=225).Vml 7.42395423425395e05

Vms
¶ Solidphase molar volume of the chemical at its current temperature, in units of mol/m^3. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeSolid
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('iron').Vms 7.09593392630242e06

Z
¶ Compressibility factor of the chemical at its current phase and temperature and pressure, dimensionless.
Examples
>>> Chemical('MTBE', T=900, P=1E2).Z 0.9999999999079768

Zg
¶ Compressibility factor of the chemical in the gas phase at the current temperature and pressure, dimensionless.
Utilizes the object oriented interface and
thermo.volume.VolumeGas
to perform the actual calculation of molar volume.Examples
>>> Chemical('sulfur hexafluoride', T=700, P=1E9).Zg 11.140084184207813

Zl
¶ Compressibility factor of the chemical in the liquid phase at the current temperature and pressure, dimensionless.
Utilizes the object oriented interface and
thermo.volume.VolumeLiquid
to perform the actual calculation of molar volume.Examples
>>> Chemical('water').Zl 0.0007385375470263454

Zs
¶ Compressibility factor of the chemical in the solid phase at the current temperature and pressure, dimensionless.
Utilizes the object oriented interface and
thermo.volume.VolumeSolid
to perform the actual calculation of molar volume.Examples
>>> Chemical('palladium').Z 0.00036248477437931853

alpha
¶ Thermal diffusivity of the chemical at its current temperature, pressure, and phase in units of m^2/s.
\[\alpha = \frac{k}{\rho Cp}\]Examples
>>> Chemical('furfural').alpha 7.672866198927953e08

alphag
¶ Thermal diffusivity of the gas phase of the chemical at its current temperature and pressure, in units of m^2/s.
\[\alpha = \frac{k}{\rho Cp}\]Utilizes the temperature and pressure dependent object oriented interfaces
thermo.volume.VolumeGas
,thermo.thermal_conductivity.ThermalConductivityGas
, andthermo.heat_capacity.HeatCapacityGas
to calculate the actual properties.Examples
>>> Chemical('ammonia').alphag 1.6931865425158556e05

alphal
¶ Thermal diffusivity of the liquid phase of the chemical at its current temperature and pressure, in units of m^2/s.
\[\alpha = \frac{k}{\rho Cp}\]Utilizes the temperature and pressure dependent object oriented interfaces
thermo.volume.VolumeLiquid
,thermo.thermal_conductivity.ThermalConductivityLiquid
, andthermo.heat_capacity.HeatCapacityLiquid
to calculate the actual properties.Examples
>>> Chemical('nitrogen', T=70).alphal 9.504101801042264e08

aromatic_rings
¶ Number of aromatic rings in a chemical, computed with RDKit from a chemical’s SMILES. If RDKit is not available, holds None.
Examples
>>> Chemical('Paclitaxel').aromatic_rings 3

atom_fractions
¶ Dictionary of atom:fractional occurence of the elements in a chemical. Useful when performing element balances. For massfraction occurences, see
mass_fractions
.Examples
>>> Chemical('Ammonium aluminium sulfate').atom_fractions {'H': 0.25, 'S': 0.125, 'Al': 0.0625, 'O': 0.5, 'N': 0.0625}

charge
¶ Charge of a chemical, computed with RDKit from a chemical’s SMILES. If RDKit is not available, holds None.
Examples
>>> Chemical('sodium ion').charge 1

draw_2d
(width=300, height=300, Hs=False)[source]¶ Interface for drawing a 2D image of the molecule. Requires an HTML5 browser, and the libraries RDKit and IPython. An exception is raised if either of these libraries is absent.
Parameters: width : int
Number of pixels wide for the view
height : int
Number of pixels tall for the view
Hs : bool
Whether or not to show hydrogen
Examples
>>> Chemical('decane').draw_2d()

draw_3d
(width=300, height=500, style='stick', Hs=True)[source]¶ Interface for drawing an interactive 3D view of the molecule. Requires an HTML5 browser, and the libraries RDKit, pymol3D, and IPython. An exception is raised if all three of these libraries are absent.
Parameters: width : int
Number of pixels wide for the view
height : int
Number of pixels tall for the view
style : str
One of ‘stick’, ‘line’, ‘cross’, or ‘sphere’
Hs : bool
Whether or not to show hydrogen
Examples
>>> Chemical('cubane').draw_3d()

economic_status
¶ Dictionary of economic status indicators for the chemical.
Examples
>>> pprint(Chemical('benzene').economic_status) ["US public: {'Manufactured': 6165232.1, 'Imported': 463146.474, 'Exported': 271908.252}", u'1,000,000  10,000,000 tonnes per annum', u'Intermediate Use Only', 'OECD HPV Chemicals']

eos
¶ Equation of state object held by the chemical; used to calculate excess thermodynamic quantities, and also provides a vapor pressure curve, enthalpy of vaporization curve, fugacity, thermodynamic partial derivatives, and more; see
thermo.eos
for a full listing.Examples
>>> Chemical('methane').eos.V_g 0.024410195021818258

isentropic_exponent
¶ Gasphase idealgas isentropic exponent of the chemical at its current temperature, dimensionless. Does not include pressurecompensation from an equation of state.
Examples
>>> Chemical('hydrogen').isentropic_exponent 1.405237786321222

isobaric_expansion
¶ Isobaric (constantpressure) expansion of the chemical at its current phase and temperature, in units of 1/K.
\[\beta = \frac{1}{V}\left(\frac{\partial V}{\partial T} \right)_P\]Examples
Radical change in value just above and below the critical temperature of water:
>>> Chemical('water', T=647.1, P=22048320.0).isobaric_expansion 0.34074205839222449
>>> Chemical('water', T=647.2, P=22048320.0).isobaric_expansion 0.18143324022215077

isobaric_expansion_g
¶ Isobaric (constantpressure) expansion of the gas phase of the chemical at its current temperature and pressure, in units of 1/K.
\[\beta = \frac{1}{V}\left(\frac{\partial V}{\partial T} \right)_P\]Utilizes the temperaturederivative method of
thermo.VolumeGas
to perform the actual calculation. The derivatives are all numerical.Examples
>>> Chemical('Hexachlorobenzene', T=900).isobaric_expansion_g 0.001151869741981048

isobaric_expansion_l
¶ Isobaric (constantpressure) expansion of the liquid phase of the chemical at its current temperature and pressure, in units of 1/K.
\[\beta = \frac{1}{V}\left(\frac{\partial V}{\partial T} \right)_P\]Utilizes the temperaturederivative method of
thermo.volume.VolumeLiquid
to perform the actual calculation. The derivatives are all numerical.Examples
>>> Chemical('dodecane', T=400).isobaric_expansion_l 0.0011617555762469477

k
¶ Thermal conductivity of the chemical at its current phase, temperature, and pressure in units of W/m/K.
Utilizes the object oriented interfaces
thermo.thermal_conductivity.ThermalConductivityLiquid
andthermo.thermal_conductivity.ThermalConductivityGas
to perform the actual calculation of each property.Examples
>>> Chemical('ethanol', T=300).kl 0.16313594741877802 >>> Chemical('ethanol', T=400).kg 0.026019924109310026

kg
¶ Thermal conductivity of the chemical in the gas phase at its current temperature and pressure, in units of W/m/K.
For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.thermal_conductivity.ThermalConductivityGas
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('water', T=320).kg 0.021273128263091207

kl
¶ Thermal conductivity of the chemical in the liquid phase at its current temperature and pressure, in units of W/m/K.
For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.thermal_conductivity.ThermalConductivityLiquid
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('water', T=320).kl 0.6369957248212118

legal_status
¶ Dictionary of legal status indicators for the chemical.
Examples
>>> pprint(Chemical('benzene').legal_status) {'DSL': 'LISTED', 'EINECS': 'LISTED', 'NLP': 'UNLISTED', 'SPIN': 'LISTED', 'TSCA': 'LISTED'}

mass_fractions
¶ Dictionary of atom:massweighted fractional occurence of elements. Useful when performing mass balances. For atomfraction occurences, see
atom_fractions
.Examples
>>> Chemical('water').mass_fractions {'H': 0.11189834407236524, 'O': 0.8881016559276347}

mu
¶ Viscosity of the chemical at its current phase, temperature, and pressure in units of Pa*s.
Utilizes the object oriented interfaces
thermo.viscosity.ViscosityLiquid
andthermo.viscosity.ViscosityGas
to perform the actual calculation of each property.Examples
>>> Chemical('ethanol', T=300).mu 0.001044526538460911 >>> Chemical('ethanol', T=400).mu 1.1853097849748217e05

mug
¶ Viscosity of the chemical in the gas phase at its current temperature and pressure, in units of Pa*s.
For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.viscosity.ViscosityGas
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('water', T=320, P=100).mug 1.0431450856297212e05

mul
¶ Viscosity of the chemical in the liquid phase at its current temperature and pressure, in units of Pa*s.
For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.viscosity.ViscosityLiquid
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('water', T=320).mul 0.0005767262693751547

nu
¶ Kinematic viscosity of the the chemical at its current temperature, pressure, and phase in units of m^2/s.
\[\nu = \frac{\mu}{\rho}\]Examples
>>> Chemical('argon').nu 1.3846930410865003e05

nug
¶ Kinematic viscosity of the gas phase of the chemical at its current temperature and pressure, in units of m^2/s.
\[\nu = \frac{\mu}{\rho}\]Utilizes the temperature and pressure dependent object oriented interfaces
thermo.volume.VolumeGas
,thermo.viscosity.ViscosityGas
to calculate the actual properties.Examples
>>> Chemical('methane', T=115).nug 2.5119305527611988e06

nul
¶ Kinematic viscosity of the liquid phase of the chemical at its current temperature and pressure, in units of m^2/s.
\[\nu = \frac{\mu}{\rho}\]Utilizes the temperature and pressure dependent object oriented interfaces
thermo.volume.VolumeLiquid
,thermo.viscosity.ViscosityLiquid
to calculate the actual properties.Examples
>>> Chemical('methane', T=110).nul 2.858184674118658e07

permittivity
¶ Relative permittivity of the chemical at its current temperature, dimensionless.
For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.permittivity.Permittivity
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('toluene', T=250).permittivity 2.49775625

rdkitmol
¶ RDKit object of the chemical, without hydrogen. If RDKit is not available, holds None.
For examples of what can be done with RDKit, see their website.

rdkitmol_Hs
¶ RDKit object of the chemical, with hydrogen. If RDKit is not available, holds None.
For examples of what can be done with RDKit, see their website.

rho
¶ Mass density of the chemical at its current phase and temperature and pressure, in units of kg/m^3.
Utilizes the object oriented interfaces
thermo.volume.VolumeSolid
,thermo.volume.VolumeLiquid
, andthermo.volume.VolumeGas
to perform the actual calculation of each property. Note that those interfaces provide output in units of m^3/mol.Examples
>>> Chemical('decane', T=550, P=2E6).rho 498.6549441720744

rhog
¶ Gasphase mass density of the chemical at its current temperature and pressure, in units of kg/m^3. For calculation of this property at other temperatures or pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeGas
; each Chemical instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
Estimate the density of the core of the sun, at 15 million K and 26.5 PetaPascals, assuming pure helium (actually 68% helium):
>>> Chemical('helium', T=15E6, P=26.5E15).rhog 8329.27226509739
Compared to a result on Wikipedia of 150000 kg/m^3, the fundamental equation of state performs poorly.
>>> He = Chemical('helium', T=15E6, P=26.5E15) >>> He.VolumeGas.set_user_methods_P(['IDEAL']); He.rhog 850477.8065477367
The idealgas law performs somewhat better, but vastly overshoots the density prediction.

rhogm
¶ Molar density of the chemical in the gas phase at the current temperature and pressure, in units of mol/m^3.
Utilizes the object oriented interface and
thermo.volume.VolumeGas
to perform the actual calculation of molar volume.Examples
>>> Chemical('tungsten hexafluoride').rhogm 42.01349946063116

rhol
¶ Liquidphase mass density of the chemical at its current temperature and pressure, in units of kg/m^3. For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeLiquid
; each Chemical instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Chemical('oxylene', T=297).rhol 876.9946785618097

rholm
¶ Molar density of the chemical in the liquid phase at the current temperature and pressure, in units of mol/m^3.
Utilizes the object oriented interface and
thermo.volume.VolumeLiquid
to perform the actual calculation of molar volume.Examples
>>> Chemical('nitrogen', T=70).rholm 29937.20179186975

rhom
¶ Molar density of the chemical at its current phase and temperature and pressure, in units of mol/m^3.
Utilizes the object oriented interfaces
thermo.volume.VolumeSolid
,thermo.volume.VolumeLiquid
, andthermo.volume.VolumeGas
to perform the actual calculation of each property. Note that those interfaces provide output in units of m^3/mol.Examples
>>> Chemical('1hexanol').rhom 7983.414573003429

rhos
¶ Solidphase mass density of the chemical at its current temperature, in units of kg/m^3. For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeSolid
; each Chemical instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Chemical('iron').rhos 7869.999999999994

rhosm
¶ Molar density of the chemical in the solid phase at the current temperature and pressure, in units of mol/m^3.
Utilizes the object oriented interface and
thermo.volume.VolumeSolid
to perform the actual calculation of molar volume.Examples
>>> Chemical('palladium').rhosm 112760.75925577903

rings
¶ Number of rings in a chemical, computed with RDKit from a chemical’s SMILES. If RDKit is not available, holds None.
Examples
>>> Chemical('Paclitaxel').rings 7

sigma
¶ Surface tension of the chemical at its current temperature, in units of N/m.
For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.interface.SurfaceTension
; each Chemical instance creates one to actually perform the calculations.Examples
>>> Chemical('water', T=320).sigma 0.06855002575793023 >>> Chemical('water', T=320).SurfaceTension.solve_prop(0.05) 416.8307110842183

solubility_parameter
¶ Solubility parameter of the chemical at its current temperature and pressure, in units of Pa^0.5.
\[\delta = \sqrt{\frac{\Delta H_{vap}  RT}{V_m}}\]Calculated based on enthalpy of vaporization and molar volume. Normally calculated at STP. For uses of this property, see
thermo.solubility.solubility_parameter
.Examples
>>> Chemical('NH3').solubility_parameter 24766.329043856073


class
thermo.chemical.
Mixture
(IDs, zs=None, ws=None, Vfls=None, Vfgs=None, T=298.15, P=101325)[source]¶ Bases:
object
Class for obtaining properties of mixtures of chemicals. Must be considered unstable due to the goal of changing each of the property methods into objectoriented interfaces.
Most methods are relatively accurate.
Default initialization is for 298.15 K, 1 atm.
Attributes
Bvirial
Second virial coefficient of the gas phase of the mixture at its current temperature, pressure, and composition in units of mol/m^3. Cp
Mass heat capacity of the mixture at its current phase and temperature, in units of J/kg/K. Cpg
Gasphase heat capacity of the mixture at its current temperature , and composition in units of J/kg/K. Cpgm
Gasphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Cpgms
Gasphase ideal gas heat capacity of the chemicals at its current temperature, in units of J/mol/K. Cpgs
Gasphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K. Cpl
Liquidphase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K. Cplm
Liquidphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Cplms
Liquidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K. Cpls
Liquidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K. Cpm
Molar heat capacity of the mixture at its current phase and temperature, in units of J/mol/K. Cps
Solidphase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K. Cpsm
Solidphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Cpsms
Solidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K. Cpss
Solidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K. Cvg
Gasphase idealgas contantvolume heat capacity of the mixture at its current temperature, in units of J/kg/K. Cvgm
Gasphase idealgas contantvolume heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Cvgms
Gasphase pure component idealgas contantvolume heat capacities of the chemicals in the mixture at its current temperature, in units of J/mol/K. Cvgs
Gasphase pure component idealgas contantvolume heat capacities of the chemicals in the mixture at its current temperature, in units of J/kg/K. Hvapms
Pure component enthalpies of vaporization of the chemicals in the mixture at its current temperature, in units of J/mol. Hvaps
Enthalpy of vaporization of the chemicals in the mixture at its current temperature, in units of J/kg. IUPAC_names
IUPAC names for all chemicals in the mixture. InChI_Keys
InChI keys for all chemicals in the mixture. InChIs
InChI strings for all chemicals in the mixture. JT
Joule Thomson coefficient of the mixture at its current phase, temperature, and pressure in units of K/Pa. JTg
Joule Thomson coefficient of the gas phase of the mixture if one exists at its current temperature and pressure, in units of K/Pa. JTgs
Pure component Joule Thomson coefficients of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of K/Pa. JTl
Joule Thomson coefficient of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of K/Pa. JTls
Pure component Joule Thomson coefficients of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of K/Pa. PSRK_groups
List of dictionaries of PSRK subgroup: count groups for each chemical in the mixture. Pr
Prandtl number of the mixture at its current temperature, pressure, and phase; dimensionless. Prg
Prandtl number of the gas phase of the mixture if one exists at its current temperature and pressure, dimensionless. Prgs
Pure component Prandtl numbers of the gas phase of the chemicals in the mixture at its current temperature and pressure, dimensionless. Prl
Prandtl number of the liquid phase of the mixture if one exists at its current temperature and pressure, dimensionless. Prls
Pure component Prandtl numbers of the liquid phase of the chemicals in the mixture at its current temperature and pressure, dimensionless. Psats
Pure component vapor pressures of the chemicals in the mixture at its current temperature, in units of Pa. PubChems
PubChem Component ID numbers for all chemicals in the mixture. UNIFAC_Dortmund_groups
List of dictionaries of Dortmund UNIFAC subgroup: count groups for each chemcial in the mixture. UNIFAC_groups
List of dictionaries of UNIFAC subgroup: count groups for each chemical in the mixture. Vm
Molar volume of the mixture at its current phase and temperature and pressure, in units of m^3/mol. Vmg
Gasphase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3. Vmg_STP
Gasphase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of mol/m^3. Vmgs
Pure component gasphase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3. Vml
Liquidphase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3. Vml_STP
Liquidphase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of mol/m^3. Vmls
Pure component liquidphase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3. Vmss
Pure component solidphase molar volumes of the chemicals in the mixture at its current temperature, in units of mol/m^3. Z
Compressibility factor of the mixture at its current phase and temperature and pressure, dimensionless. Zg
Compressibility factor of the mixture in the gas phase at the current temperature, pressure, and composition, dimensionless. Zg_STP
Gasphase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the current composition, dimensionless. Zgs
Pure component compressibility factors of the chemicals in the mixture in the gas phase at the current temperature and pressure, dimensionless. Zl
Compressibility factor of the mixture in the liquid phase at the current temperature, pressure, and composition, dimensionless. Zl_STP
Liquidphase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the current composition, dimensionless. Zls
Pure component compressibility factors of the chemicals in the liquid phase at the current temperature and pressure, dimensionless. Zss
Pure component compressibility factors of the chemicals in the mixture in the solid phase at the current temperature and pressure, dimensionless. alpha
Thermal diffusivity of the mixture at its current temperature, pressure, and phase in units of m^2/s. alphag
Thermal diffusivity of the gas phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s. alphags
Pure component thermal diffusivities of the chemicals in the mixture in the gas phase at the current temperature and pressure, in units of m^2/s. alphal
Thermal diffusivity of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s. alphals
Pure component thermal diffusivities of the chemicals in the mixture in the liquid phase at the current temperature and pressure, in units of m^2/s. atom_fractions
Dictionary of atomic fractions for each atom in the mixture. atom_fractionss
List of dictionaries of atomic fractions for all chemicals in the mixture. atomss
List of dictionaries of atom counts for all chemicals in the mixture. charges
Charges for all chemicals in the mixture. economic_statuses
List of dictionaries of the economic status for all chemicals in the mixture. eos
Equation of state object held by the mixture. formulas
Chemical formulas for all chemicals in the mixture. isentropic_exponent
Gasphase idealgas isentropic exponent of the mixture at its current temperature, dimensionless. isentropic_exponents
Gasphase pure component idealgas isentropic exponent of the chemicals in the mixture at its current temperature, dimensionless. isobaric_expansion
Isobaric (constantpressure) expansion of the mixture at its current phase, temperature, and pressure in units of 1/K. isobaric_expansion_gs
Pure component isobaric (constantpressure) expansions of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of 1/K. isobaric_expansion_ls
Pure component isobaric (constantpressure) expansions of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of 1/K. k
Thermal conductivity of the mixture at its current phase, temperature, and pressure in units of W/m/K. kg
Thermal conductivity of the mixture in the gas phase at its current temperature, pressure, and composition in units of Pa*s. kgs
Pure component thermal conductivies of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of W/m/K. kl
Thermal conductivity of the mixture in the liquid phase at its current temperature, pressure, and composition in units of Pa*s. kls
Pure component thermal conductivities of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of W/m/K. legal_statuses
List of dictionaries of the legal status for all chemicals in the mixture. mass_fractions
Dictionary of mass fractions for each atom in the mixture. mass_fractionss
List of dictionaries of mass fractions for all chemicals in the mixture. mu
Viscosity of the mixture at its current phase, temperature, and pressure in units of Pa*s. mug
Viscosity of the mixture in the gas phase at its current temperature, pressure, and composition in units of Pa*s. mugs
Pure component viscosities of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of Pa*s. mul
Viscosity of the mixture in the liquid phase at its current temperature, pressure, and composition in units of Pa*s. muls
Pure component viscosities of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of Pa*s. nu
Kinematic viscosity of the the mixture at its current temperature, pressure, and phase in units of m^2/s. nug
Kinematic viscosity of the gas phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s. nugs
Pure component kinematic viscosities of the gas phase of the chemicals in the mixture at its current temperature and pressure, in units of m^2/s. nul
Kinematic viscosity of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s. nuls
Pure component kinematic viscosities of the liquid phase of the chemicals in the mixture at its current temperature and pressure, in units of m^2/s. permittivites
Pure component relative permittivities of the chemicals in the mixture at its current temperature, dimensionless. rho
Mass density of the mixture at its current phase and temperature and pressure, in units of kg/m^3. rhog
Gasphase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3. rhog_STP
Gasphase mass density of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of kg/m^3. rhogm
Molar density of the mixture in the gas phase at the current temperature, pressure, and composition in units of mol/m^3. rhogm_STP
Molar density of the mixture in the gas phase at 298.15 K and 101.325 kPa, and the current composition, in units of mol/m^3. rhogms
Pure component molar densities of the chemicals in the gas phase at the current temperature and pressure, in units of mol/m^3. rhogs
Purecomponent gasphase mass densities of the chemicals in the mixture at its current temperature and pressure, in units of kg/m^3. rhol
Liquidphase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3. rhol_STP
Liquidphase mass density of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of kg/m^3. rholm
Molar density of the mixture in the liquid phase at the current temperature, pressure, and composition in units of mol/m^3. rholm_STP
Molar density of the mixture in the liquid phase at 298.15 K and 101.325 kPa, and the current composition, in units of mol/m^3. rholms
Pure component molar densities of the chemicals in the mixture in the liquid phase at the current temperature and pressure, in units of mol/m^3. rhols
Purecomponent liquidphase mass density of the chemicals in the mixture at its current temperature and pressure, in units of kg/m^3. rhom
Molar density of the mixture at its current phase and temperature and pressure, in units of mol/m^3. rhosms
Pure component molar densities of the chemicals in the solid phase at the current temperature and pressure, in units of mol/m^3. rhoss
Pure component solidphase mass density of the chemicals in the mixture at its current temperature, in units of kg/m^3. ringss
List of ring counts for all chemicals in the mixture. sigma
Surface tension of the mixture at its current temperature and composition, in units of N/m. sigmas
Pure component surface tensions of the chemicals in the mixture at its current temperature, in units of N/m. smiless
SMILES strings for all chemicals in the mixture. solubility_parameters
Pure component solubility parameters of the chemicals in the mixture at its current temperature and pressure, in units of Pa^0.5. synonymss
Lists of synonyms for all chemicals in the mixture. Methods
Bond
([L])Capillary
([V])Grashof
([Tw, L])Jakob
([Tw])Peclet_heat
([V, D])Reynolds
([V, D])Vfgs
()Volume fractions of all species in the gas phase at the current temperature and pressure. Vfls
()Volume fractions of all species in the liquid phase at the current temperature and pressure. Weber
([V, D])calculate
([T, P])calculate_PH
(P, H)calculate_PS
(P, S)calculate_TH
(T, H)calculate_TS
(T, S)draw_2d
([Hs])Interface for drawing a 2D image of all the molecules in the mixture. set_TP
([T, P])set_TP_sources
()set_chemical_TP
()set_chemical_constants
()set_constant_sources
()set_constants
()set_eos
(T, P[, eos])set_none
()set_phase
()
Bvirial
¶ Second virial coefficient of the gas phase of the mixture at its current temperature, pressure, and composition in units of mol/m^3.
This property uses the objectoriented interface
thermo.volume.VolumeGasMixture
, converting its result withthermo.utils.B_from_Z
.Examples
>>> Mixture(['hexane'], ws=[1], T=300, P=1E5).Bvirial 0.0014869761738013018

Cp
¶ Mass heat capacity of the mixture at its current phase and temperature, in units of J/kg/K.
Examples
>>> w = Mixture(['water'], ws=[1]) >>> w.Cp, w.phase (4180.597021827336, 'l') >>> Pd = Mixture(['palladium'], ws=[1]) >>> Pd.Cp, Pd.phase (234.26767209171211, 's')

Cpg
¶ Gasphase heat capacity of the mixture at its current temperature , and composition in units of J/kg/K. For calculation of this property at other temperatures or compositions, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacityGasMixture
; each Mixture instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Mixture(['oxygen', 'nitrogen'], ws=[.4, .6], T=350, P=1E6).Cpg 995.8911053614883

Cpgm
¶ Gasphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. For calculation of this property at other temperatures or compositions, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacityGasMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['oxygen', 'nitrogen'], ws=[.4, .6], T=350, P=1E6).Cpgm 29.361044582498046

Cpgms
¶ Gasphase ideal gas heat capacity of the chemicals at its current temperature, in units of J/mol/K.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpgms [89.55804092586159, 111.70390334788907]

Cpgs
¶ Gasphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpgs [1146.5360555565146, 1212.3488046342566]

Cpl
¶ Liquidphase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K. For calculation of this property at other temperatures or compositions, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacityLiquidMixture
; each Mixture instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Mixture(['water', 'sodium chloride'], ws=[.9, .1], T=301.5).Cpl 3735.4604049449786

Cplm
¶ Liquidphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. For calculation of this property at other temperatures or compositions, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacityLiquidMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['toluene', 'decane'], ws=[.9, .1], T=300).Cplm 168.29157865567112

Cplms
¶ Liquidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cplms [140.9113971170526, 163.62584810669068]

Cpls
¶ Liquidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpls [1803.9697581961016, 1775.869915141704]

Cpm
¶ Molar heat capacity of the mixture at its current phase and temperature, in units of J/mol/K. Available only if single phase.
Examples
>>> Mixture(['ethylbenzene'], ws=[1], T=550, P=3E6).Cpm 294.18449553310046

Cps
¶ Solidphase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K. For calculation of this property at other temperatures or compositions, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacitySolidMixture
; each Mixture instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Mixture(['silver', 'platinum'], ws=[0.95, 0.05]).Cps 229.55145722105294

Cpsm
¶ Solidphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. For calculation of this property at other temperatures or compositions, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.heat_capacity.HeatCapacitySolidMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['silver', 'platinum'], ws=[0.95, 0.05]).Cpsm 25.32745719036059

Cpsms
¶ Solidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpsms [109.77384365511931, 135.22614707678474]

Cpss
¶ Solidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cpss [1405.341925822248, 1467.6412627521154]

Cvg
¶ Gasphase idealgas contantvolume heat capacity of the mixture at its current temperature, in units of J/kg/K. Subtracts R from the idealgas heat capacity; does not include pressurecompensation from an equation of state.
Examples
>>> Mixture(['water'], ws=[1], T=520).Cvg 1506.1471795798861

Cvgm
¶ Gasphase idealgas contantvolume heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Subtracts R from the idealgas heat capacity; does not include pressurecompensation from an equation of state.
Examples
>>> Mixture(['water'], ws=[1], T=520).Cvgm 27.13366316134193

Cvgms
¶ Gasphase pure component idealgas contantvolume heat capacities of the chemicals in the mixture at its current temperature, in units of J/mol/K. Subtracts R from the idealgas heat capacities; does not include pressurecompensation from an equation of state.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cvgms [81.2435811258616, 103.38944354788907]

Cvgs
¶ Gasphase pure component idealgas contantvolume heat capacities of the chemicals in the mixture at its current temperature, in units of J/kg/K. Subtracts R from the idealgas heat capacity; does not include pressurecompensation from an equation of state.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cvgs [1040.093040003431, 1122.1100117398266]

Hvapms
¶ Pure component enthalpies of vaporization of the chemicals in the mixture at its current temperature, in units of J/mol.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Hvapms [32639.806783391632, 36851.7902195611]

Hvaps
¶ Enthalpy of vaporization of the chemicals in the mixture at its current temperature, in units of J/kg.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Hvaps [417859.9144942896, 399961.16950519773]

IUPAC_names
¶ IUPAC names for all chemicals in the mixture.
Examples
>>> Mixture(['1hexene', '1nonene'], zs=[.7, .3]).IUPAC_names ['hex1ene', 'non1ene']

InChI_Keys
¶ InChI keys for all chemicals in the mixture.
Examples
>>> Mixture(['1nonene'], zs=[1]).InChI_Keys ['JRZJOMJEPLMPRAUHFFFAOYSAN']

InChIs
¶ InChI strings for all chemicals in the mixture.
Examples
>>> Mixture(['methane', 'ethane', 'propane', 'butane'], ... zs=[0.25, 0.25, 0.25, 0.25]).InChIs ['CH4/h1H4', 'C2H6/c12/h12H3', 'C3H8/c132/h3H2,12H3', 'C4H10/c1342/h34H2,12H3']

JT
¶ Joule Thomson coefficient of the mixture at its current phase, temperature, and pressure in units of K/Pa. Available only if single phase.
\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P  V\right] = \frac{V}{C_p}\left(\beta T1\right)\]Examples
>>> Mixture(['water'], ws=[1]).JT 2.2150394958666412e07

JTg
¶ Joule Thomson coefficient of the gas phase of the mixture if one exists at its current temperature and pressure, in units of K/Pa.
\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P  V\right] = \frac{V}{C_p}\left(\beta T1\right)\]Examples
>>> Mixture(['dodecane'], ws=[1], T=400, P=1000).JTg 5.4089897835384913e05

JTgs
¶ Pure component Joule Thomson coefficients of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of K/Pa.
\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P  V\right] = \frac{V}{C_p}\left(\beta T1\right)\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).JTgs [6.0940046688790938e05, 4.1290005523287549e05]

JTl
¶ Joule Thomson coefficient of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of K/Pa.
\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P  V\right] = \frac{V}{C_p}\left(\beta T1\right)\]Examples
>>> Mixture(['dodecane'], ws=[1], T=400).JTl 3.193910574559279e07

JTls
¶ Pure component Joule Thomson coefficients of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of K/Pa.
\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P  V\right] = \frac{V}{C_p}\left(\beta T1\right)\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).JTls [3.8633730709853161e07, 3.464395792560331e07]

PSRK_groups
¶ List of dictionaries of PSRK subgroup: count groups for each chemical in the mixture. Uses the PSRK subgroups, as determined by DDBST’s online service.
Examples
>>> pprint(Mixture(['1pentanol', 'decane'], ws=[0.5, 0.5]).PSRK_groups) [{1: 1, 2: 4, 14: 1}, {1: 2, 2: 8}]

Pr
¶ Prandtl number of the mixture at its current temperature, pressure, and phase; dimensionless. Available only if single phase.
\[Pr = \frac{C_p \mu}{k}\]Examples
>>> Mixture(['acetone'], ws=[1]).Pr 4.450368847076066

Prg
¶ Prandtl number of the gas phase of the mixture if one exists at its current temperature and pressure, dimensionless.
\[Pr = \frac{C_p \mu}{k}\]Examples
>>> Mixture(['NH3'], ws=[1]).Prg 0.8472637319330079

Prgs
¶ Pure component Prandtl numbers of the gas phase of the chemicals in the mixture at its current temperature and pressure, dimensionless.
\[Pr = \frac{C_p \mu}{k}\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).Prgs [0.7810364900059606, 0.7843703955226016]

Prl
¶ Prandtl number of the liquid phase of the mixture if one exists at its current temperature and pressure, dimensionless.
\[Pr = \frac{C_p \mu}{k}\]Examples
>>> Mixture(['nitrogen'], ws=[1], T=70).Prl 2.7655015690791696

Prls
¶ Pure component Prandtl numbers of the liquid phase of the chemicals in the mixture at its current temperature and pressure, dimensionless.
\[Pr = \frac{C_p \mu}{k}\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).Prls [6.13542244155373, 5.034509376420631]

Psats
¶ Pure component vapor pressures of the chemicals in the mixture at its current temperature, in units of Pa.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Psats [32029.25774454549, 10724.419010511821]

PubChems
¶ PubChem Component ID numbers for all chemicals in the mixture.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5]).PubChems [241, 1140]

UNIFAC_Dortmund_groups
¶ List of dictionaries of Dortmund UNIFAC subgroup: count groups for each chemcial in the mixture. Uses the Dortmund UNIFAC subgroups, as determined by DDBST’s online service.
Examples
>>> pprint(Mixture(['1pentanol', 'decane'], ws=[0.5, 0.5]).UNIFAC_Dortmund_groups) [{1: 1, 2: 4, 14: 1}, {1: 2, 2: 8}]

UNIFAC_groups
¶ List of dictionaries of UNIFAC subgroup: count groups for each chemical in the mixture. Uses the original UNIFAC subgroups, as determined by DDBST’s online service.
Examples
>>> pprint(Mixture(['1pentanol', 'decane'], ws=[0.5, 0.5]).UNIFAC_groups) [{1: 1, 2: 4, 14: 1}, {1: 2, 2: 8}]

Vfgs
()[source]¶ Volume fractions of all species in the gas phase at the current temperature and pressure. Note this is a method, not a property. Volume fractions are calculated based on pure species volumes only.
Examples
>>> Mixture(['sulfur hexafluoride', 'methane'], zs=[.2, .9], T=315).Vfgs() [0.18062059238682632, 0.8193794076131737]

Vfls
()[source]¶ Volume fractions of all species in the liquid phase at the current temperature and pressure. Note this is a method, not a property. Volume fractions are calculated based on pure species volumes only.
Examples
>>> Mixture(['hexane', 'pentane'], zs=[.5, .5], T=315).Vfls() [0.5299671144566751, 0.47003288554332484]

Vm
¶ Molar volume of the mixture at its current phase and temperature and pressure, in units of m^3/mol. Available only if single phase.
Examples
>>> Mixture(['ethylbenzene'], ws=[1], T=550, P=3E6).Vm 0.00017758024401627633

Vmg
¶ Gasphase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3. For calculation of this property at other temperatures or pressures or compositions, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeGasMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['hexane'], ws=[1], T=300, P=2E5).Vmg 0.010888694235142216

Vmg_STP
¶ Gasphase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of mol/m^3.
Examples
>>> Mixture(['nitrogen'], ws=[1]).Vmg_STP 0.023832508854853822

Vmgs
¶ Pure component gasphase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Vmgs [0.024929001982294974, 0.024150186467130488]

Vml
¶ Liquidphase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3. For calculation of this property at other temperatures or pressures or compositions, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeLiquidMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['cyclobutane'], ws=[1], T=225).Vml 7.42395423425395e05

Vml_STP
¶ Liquidphase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of mol/m^3.
Examples
>>> Mixture(['cyclobutane'], ws=[1]).Vml_STP 8.143327329133706e05

Vmls
¶ Pure component liquidphase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Vmls [9.188896727673715e05, 0.00010946199496993461]

Vmss
¶ Pure component solidphase molar volumes of the chemicals in the mixture at its current temperature, in units of mol/m^3.
Examples
>>> Mixture(['iron'], ws=[1], T=320).Vmss [7.09593392630242e06]

Z
¶ Compressibility factor of the mixture at its current phase and temperature and pressure, dimensionless. Available only if single phase.
Examples
>>> Mixture(['MTBE'], ws=[1], T=900, P=1E2).Z 0.9999999999056376

Zg
¶ Compressibility factor of the mixture in the gas phase at the current temperature, pressure, and composition, dimensionless.
Utilizes the object oriented interface and
thermo.volume.VolumeGasMixture
to perform the actual calculation of molar volume.Examples
>>> Mixture(['hexane'], ws=[1], T=300, P=1E5).Zg 0.9403859376888882

Zg_STP
¶ Gasphase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the current composition, dimensionless.
Examples
>>> Mixture(['nitrogen'], ws=[1]).Zg_STP 0.9995520809691023

Zgs
¶ Pure component compressibility factors of the chemicals in the mixture in the gas phase at the current temperature and pressure, dimensionless.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Zgs [0.9493743379816593, 0.9197146081359057]

Zl
¶ Compressibility factor of the mixture in the liquid phase at the current temperature, pressure, and composition, dimensionless.
Utilizes the object oriented interface and
thermo.volume.VolumeLiquidMixture
to perform the actual calculation of molar volume.Examples
>>> Mixture(['water'], ws=[1]).Zl 0.0007385375470263454

Zl_STP
¶ Liquidphase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the current composition, dimensionless.
Examples
>>> Mixture(['cyclobutane'], ws=[1]).Zl_STP 0.0033285083663950068

Zls
¶ Pure component compressibility factors of the chemicals in the liquid phase at the current temperature and pressure, dimensionless.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Zls [0.0034994191720201235, 0.004168655010037687]

Zss
¶ Pure component compressibility factors of the chemicals in the mixture in the solid phase at the current temperature and pressure, dimensionless.
Examples
>>> Mixture(['palladium'], ws=[1]).Zss [0.00036248477437931853]

alpha
¶ Thermal diffusivity of the mixture at its current temperature, pressure, and phase in units of m^2/s. Available only if single phase.
\[\alpha = \frac{k}{\rho Cp}\]Examples
>>> Mixture(['furfural'], ws=[1]).alpha 7.672866198927953e08

alphag
¶ Thermal diffusivity of the gas phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s.
\[\alpha = \frac{k}{\rho Cp}\]Examples
>>> Mixture(['ammonia'], ws=[1]).alphag 1.6931865425158556e05

alphags
¶ Pure component thermal diffusivities of the chemicals in the mixture in the gas phase at the current temperature and pressure, in units of m^2/s.
\[\alpha = \frac{k}{\rho Cp}\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).alphags [3.3028044028118324e06, 2.4413332489215457e06]

alphal
¶ Thermal diffusivity of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s.
\[\alpha = \frac{k}{\rho Cp}\]Examples
>>> Mixture(['nitrogen'], ws=[1], T=70).alphal 9.504101801042264e08

alphals
¶ Pure component thermal diffusivities of the chemicals in the mixture in the liquid phase at the current temperature and pressure, in units of m^2/s.
\[\alpha = \frac{k}{\rho Cp}\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).alphals [8.732683564481583e08, 7.57355434073289e08]

atom_fractions
¶ Dictionary of atomic fractions for each atom in the mixture.
Examples
>>> Mixture(['CO2', 'O2'], zs=[0.5, 0.5]).atom_fractions {'C': 0.2, 'O': 0.8}

atom_fractionss
¶ List of dictionaries of atomic fractions for all chemicals in the mixture.
Examples
>>> Mixture(['oxygen', 'nitrogen'], zs=[.5, .5]).atom_fractionss [{'O': 1.0}, {'N': 1.0}]

atomss
¶ List of dictionaries of atom counts for all chemicals in the mixture.
Examples
>>> Mixture(['nitrogen', 'oxygen'], zs=[.01, .99]).atomss [{'N': 2}, {'O': 2}]

charges
¶ Charges for all chemicals in the mixture.
Examples
>>> Mixture(['water', 'sodium ion', 'chloride ion'], zs=[.9, .05, .05]).charges [0, 1, 1]

draw_2d
(Hs=False)[source]¶ Interface for drawing a 2D image of all the molecules in the mixture. Requires an HTML5 browser, and the libraries RDKit and IPython. An exception is raised if either of these libraries is absent.
Parameters: Hs : bool
Whether or not to show hydrogen
Examples
Mixture([‘natural gas’]).draw_2d()

economic_statuses
¶ List of dictionaries of the economic status for all chemicals in the mixture.
Examples
>>> pprint(Mixture(['oxylene', 'mxylene'], zs=[.5, .5]).economic_statuses) [["US public: {'Manufactured': 0.0, 'Imported': 0.0, 'Exported': 0.0}", u'100,000  1,000,000 tonnes per annum', 'OECD HPV Chemicals'], ["US public: {'Manufactured': 39.805, 'Imported': 0.0, 'Exported': 0.0}", u'100,000  1,000,000 tonnes per annum', 'OECD HPV Chemicals']]

eos
¶ Equation of state object held by the mixture. See : obj:thermo.eos_mix for a full listing.

eos_in_a_box
= []¶

formulas
¶ Chemical formulas for all chemicals in the mixture.
Examples
>>> Mixture(['ethanol', 'trichloroethylene', 'furfuryl alcohol'], ... ws=[0.5, 0.2, 0.3]).formulas ['C2H6O', 'C2HCl3', 'C5H6O2']

isentropic_exponent
¶ Gasphase idealgas isentropic exponent of the mixture at its current temperature, dimensionless. Does not include pressurecompensation from an equation of state.
Examples
>>> Mixture(['hydrogen'], ws=[1]).isentropic_exponent 1.405237786321222

isentropic_exponents
¶ Gasphase pure component idealgas isentropic exponent of the chemicals in the mixture at its current temperature, dimensionless.
Does not include pressurecompensation from an equation of state.Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).isentropic_exponents [1.1023398979313739, 1.080418846592871]

isobaric_expansion
¶ Isobaric (constantpressure) expansion of the mixture at its current phase, temperature, and pressure in units of 1/K. Available only if single phase.
\[\beta = \frac{1}{V}\left(\frac{\partial V}{\partial T} \right)_P\]Examples
>>> Mixture(['water'], ws=[1], T=647.1, P=22048320.0).isobaric_expansion 0.34074205839222449

isobaric_expansion_gs
¶ Pure component isobaric (constantpressure) expansions of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of 1/K.
\[\beta = \frac{1}{V}\left(\frac{\partial V}{\partial T} \right)_P\]Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).isobaric_expansion_gs [0.0038091518363900499, 0.0043556759306508453]

isobaric_expansion_ls
¶ Pure component isobaric (constantpressure) expansions of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of 1/K.
\[\beta = \frac{1}{V}\left(\frac{\partial V}{\partial T} \right)_P\]Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).isobaric_expansion_ls [0.0012736035771253886, 0.0011234157437069571]

k
¶ Thermal conductivity of the mixture at its current phase, temperature, and pressure in units of W/m/K. Available only if single phase.
Examples
>>> Mixture(['ethanol'], ws=[1], T=300).kl 0.16313594741877802

kg
¶ Thermal conductivity of the mixture in the gas phase at its current temperature, pressure, and composition in units of Pa*s.
For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.thermal_conductivity.ThermalConductivityGasMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['water'], ws=[1], T=500).kg 0.036035173297862676

kgs
¶ Pure component thermal conductivies of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of W/m/K.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).kgs [0.011865404482987936, 0.010981336502491088]

kl
¶ Thermal conductivity of the mixture in the liquid phase at its current temperature, pressure, and composition in units of Pa*s.
For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.thermal_conductivity.ThermalConductivityLiquidMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['water'], ws=[1], T=320).kl 0.6369957248212118

kls
¶ Pure component thermal conductivities of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of W/m/K.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).kls [0.13391538485205587, 0.12429339088930591]

legal_statuses
¶ List of dictionaries of the legal status for all chemicals in the mixture.
Examples
>>> pprint(Mixture(['oxygen', 'nitrogen'], zs=[.5, .5]).legal_statuses) [{'DSL': 'LISTED', 'EINECS': 'LISTED', 'NLP': 'UNLISTED', 'SPIN': 'LISTED', 'TSCA': 'LISTED'}, {'DSL': 'LISTED', 'EINECS': 'LISTED', 'NLP': 'UNLISTED', 'SPIN': 'LISTED', 'TSCA': 'LISTED'}]

mass_fractions
¶ Dictionary of mass fractions for each atom in the mixture.
Examples
>>> Mixture(['CO2', 'O2'], zs=[0.5, 0.5]).mass_fractions {'C': 0.15801826905745822, 'O': 0.8419817309425419}

mass_fractionss
¶ List of dictionaries of mass fractions for all chemicals in the mixture.
Examples
>>> Mixture(['oxygen', 'nitrogen'], zs=[.5, .5]).mass_fractionss [{'O': 1.0}, {'N': 1.0}]

mu
¶ Viscosity of the mixture at its current phase, temperature, and pressure in units of Pa*s. Available only if single phase.
Examples
>>> Mixture(['ethanol'], ws=[1], T=400).mu 1.1853097849748213e05

mug
¶ Viscosity of the mixture in the gas phase at its current temperature, pressure, and composition in units of Pa*s.
For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.viscosity.ViscosityGasMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['water'], ws=[1], T=500).mug 1.7298722343367148e05

mugs
¶ Pure component viscosities of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of Pa*s.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).mugs [8.082880451060605e06, 7.442602145854158e06]

mul
¶ Viscosity of the mixture in the liquid phase at its current temperature, pressure, and composition in units of Pa*s.
For calculation of this property at other temperatures and pressures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.viscosity.ViscosityLiquidMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['water'], ws=[1], T=320).mul 0.0005767262693751547

muls
¶ Pure component viscosities of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of Pa*s.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).muls [0.00045545522798131764, 0.00043274394349114754]

nu
¶ Kinematic viscosity of the the mixture at its current temperature, pressure, and phase in units of m^2/s. Available only if single phase.
\[\nu = \frac{\mu}{\rho}\]Examples
>>> Mixture(['argon'], ws=[1]).nu 1.3846930410865003e05

nug
¶ Kinematic viscosity of the gas phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s.
\[\nu = \frac{\mu}{\rho}\]Examples
>>> Mixture(['methane'], ws=[1], T=115).nug 2.5057767760931785e06

nugs
¶ Pure component kinematic viscosities of the gas phase of the chemicals in the mixture at its current temperature and pressure, in units of m^2/s.
\[\nu = \frac{\mu}{\rho}\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).nugs [2.579610757948387e06, 1.9149095260590705e06]

nul
¶ Kinematic viscosity of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s.
\[\nu = \frac{\mu}{\rho}\]Examples
>>> Mixture(['methane'], ws=[1], T=110).nul 2.85818467411866e07

nuls
¶ Pure component kinematic viscosities of the liquid phase of the chemicals in the mixture at its current temperature and pressure, in units of m^2/s.
\[\nu = \frac{\mu}{\rho}\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).nuls [5.357870271650772e07, 3.8129130341250897e07]

permittivites
¶ Pure component relative permittivities of the chemicals in the mixture at its current temperature, dimensionless.
Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).permittivites [2.23133472, 1.8508128]

rho
¶ Mass density of the mixture at its current phase and temperature and pressure, in units of kg/m^3. Available only if single phase.
Examples
>>> Mixture(['decane'], ws=[1], T=550, P=2E6).rho 498.6549441720744

rhog
¶ Gasphase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3. For calculation of this property at other temperatures, pressures, or compositions or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeGasMixture
; each Mixture instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Mixture(['hexane'], ws=[1], T=300, P=2E5).rhog 7.914205150685313

rhog_STP
¶ Gasphase mass density of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of kg/m^3.
Examples
>>> Mixture(['nitrogen'], ws=[1]).rhog_STP 1.145534453639403

rhogm
¶ Molar density of the mixture in the gas phase at the current temperature, pressure, and composition in units of mol/m^3.
Utilizes the object oriented interface and
thermo.volume.VolumeGasMixture
to perform the actual calculation of molar volume.Examples
>>> Mixture(['water'], ws=[1], T=500).rhogm 24.467426039789093

rhogm_STP
¶ Molar density of the mixture in the gas phase at 298.15 K and 101.325 kPa, and the current composition, in units of mol/m^3.
Examples
>>> Mixture(['nitrogen'], ws=[1]).rhogm_STP 40.892374850585895

rhogms
¶ Pure component molar densities of the chemicals in the gas phase at the current temperature and pressure, in units of mol/m^3.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).rhogms [40.11392035309789, 41.407547778608084]

rhogs
¶ Purecomponent gasphase mass densities of the chemicals in the mixture at its current temperature and pressure, in units of kg/m^3.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).rhogs [3.1333721283939258, 3.8152260283954584]

rhol
¶ Liquidphase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3. For calculation of this property at other temperatures, pressures, compositions or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.volume.VolumeLiquidMixture
; each Mixture instance creates one to actually perform the calculations. Note that that interface provides output in molar units.Examples
>>> Mixture(['oxylene'], ws=[1], T=297).rhol 876.9946785618097

rhol_STP
¶ Liquidphase mass density of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of kg/m^3.
Examples
>>> Mixture(['cyclobutane'], ws=[1]).rhol_STP 688.9851989526821

rholm
¶ Molar density of the mixture in the liquid phase at the current temperature, pressure, and composition in units of mol/m^3.
Utilizes the object oriented interface and
thermo.volume.VolumeLiquidMixture
to perform the actual calculation of molar volume.Examples
>>> Mixture(['water'], ws=[1], T=300).rholm 55317.352773503124

rholm_STP
¶ Molar density of the mixture in the liquid phase at 298.15 K and 101.325 kPa, and the current composition, in units of mol/m^3.
Examples
>>> Mixture(['water'], ws=[1]).rholm_STP 55344.59086372442

rholms
¶ Pure component molar densities of the chemicals in the mixture in the liquid phase at the current temperature and pressure, in units of mol/m^3.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).rholms [10882.699301520635, 9135.590853014008]

rhols
¶ Purecomponent liquidphase mass density of the chemicals in the mixture at its current temperature and pressure, in units of kg/m^3.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).rhols [850.0676666084917, 841.7389069631628]

rhom
¶ Molar density of the mixture at its current phase and temperature and pressure, in units of mol/m^3. Available only if single phase.
Examples
>>> Mixture(['1hexanol'], ws=[1]).rhom 7853.086232143972

rhosms
¶ Pure component molar densities of the chemicals in the solid phase at the current temperature and pressure, in units of mol/m^3.
Examples
>>> Mixture(['iron'], ws=[1], T=320).rhosms [140925.7767033753]

rhoss
¶ Pure component solidphase mass density of the chemicals in the mixture at its current temperature, in units of kg/m^3.
Examples
>>> Mixture(['iron'], ws=[1], T=320).rhoss [7869.999999999994]

ringss
¶ List of ring counts for all chemicals in the mixture.
Examples
>>> Mixture(['Docetaxel', 'Paclitaxel'], zs=[.5, .5]).ringss [6, 7]

sigma
¶ Surface tension of the mixture at its current temperature and composition, in units of N/m.
For calculation of this property at other temperatures, or specifying manually the method used to calculate it, and more  see the object oriented interface
thermo.interface.SurfaceTensionMixture
; each Mixture instance creates one to actually perform the calculations.Examples
>>> Mixture(['water'], ws=[1], T=300, P=1E5).sigma 0.07176932405246211

sigmas
¶ Pure component surface tensions of the chemicals in the mixture at its current temperature, in units of N/m.
Examples
>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).sigmas [0.02533469712937521, 0.025254723406585546]

smiless
¶ SMILES strings for all chemicals in the mixture.
Examples
>>> Mixture(['methane', 'ethane', 'propane', 'butane'], ... zs=[0.25, 0.25, 0.25, 0.25]).smiless ['C', 'CC', 'CCC', 'CCCC']

solubility_parameters
¶ Pure component solubility parameters of the chemicals in the mixture at its current temperature and pressure, in units of Pa^0.5.
\[\delta = \sqrt{\frac{\Delta H_{vap}  RT}{V_m}}\]Examples
>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).solubility_parameters [18062.51359608708, 14244.12852702228]

synonymss
¶ Lists of synonyms for all chemicals in the mixture.
Examples
>>> Mixture(['Tetradecene', 'Pentadecene'], zs=[.1, .9]).synonymss [['tetradec2ene', 'tetradecene', '2tetradecene', 'tetradec2ene', '26952136', '35953538', '1652977'], ['pentadec1ene', '1pentadecene', 'pentadecene,1', 'pentadec1ene', '13360617', 'pentadecene']]


class
thermo.chemical.
Stream
(IDs, zs=None, ws=None, Vfls=None, Vfgs=None, m=None, Q=None, Ql_STP=None, Qg_STP=None, T=298.15, P=101325)[source]¶ Bases:
thermo.chemical.Mixture
Attributes
Bvirial
Second virial coefficient of the gas phase of the mixture at its current temperature, pressure, and composition in units of mol/m^3. Cp
Mass heat capacity of the mixture at its current phase and temperature, in units of J/kg/K. Cpg
Gasphase heat capacity of the mixture at its current temperature , and composition in units of J/kg/K. Cpgm
Gasphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Cpgms
Gasphase ideal gas heat capacity of the chemicals at its current temperature, in units of J/mol/K. Cpgs
Gasphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K. Cpl
Liquidphase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K. Cplm
Liquidphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Cplms
Liquidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K. Cpls
Liquidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K. Cpm
Molar heat capacity of the mixture at its current phase and temperature, in units of J/mol/K. Cps
Solidphase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K. Cpsm
Solidphase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Cpsms
Solidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K. Cpss
Solidphase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K. Cvg
Gasphase idealgas contantvolume heat capacity of the mixture at its current temperature, in units of J/kg/K. Cvgm
Gasphase idealgas contantvolume heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Cvgms
Gasphase pure component idealgas contantvolume heat capacities of the chemicals in the mixture at its current temperature, in units of J/mol/K. Cvgs
Gasphase pure component idealgas contantvolume heat capacities of the chemicals in the mixture at its current temperature, in units of J/kg/K. Hvapms
Pure component enthalpies of vaporization of the chemicals in the mixture at its current temperature, in units of J/mol. Hvaps
Enthalpy of vaporization of the chemicals in the mixture at its current temperature, in units of J/kg. IUPAC_names
IUPAC names for all chemicals in the mixture. InChI_Keys
InChI keys for all chemicals in the mixture. InChIs
InChI strings for all chemicals in the mixture. JT
Joule Thomson coefficient of the mixture at its current phase, temperature, and pressure in units of K/Pa. JTg
Joule Thomson coefficient of the gas phase of the mixture if one exists at its current temperature and pressure, in units of K/Pa. JTgs
Pure component Joule Thomson coefficients of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of K/Pa. JTl
Joule Thomson coefficient of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of K/Pa. JTls
Pure component Joule Thomson coefficients of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of K/Pa. PSRK_groups
List of dictionaries of PSRK subgroup: count groups for each chemical in the mixture. Pr
Prandtl number of the mixture at its current temperature, pressure, and phase; dimensionless. Prg
Prandtl number of the gas phase of the mixture if one exists at its current temperature and pressure, dimensionless. Prgs
Pure component Prandtl numbers of the gas phase of the chemicals in the mixture at its current temperature and pressure, dimensionless. Prl
Prandtl number of the liquid phase of the mixture if one exists at its current temperature and pressure, dimensionless. Prls
Pure component Prandtl numbers of the liquid phase of the chemicals in the mixture at its current temperature and pressure, dimensionless. Psats
Pure component vapor pressures of the chemicals in the mixture at its current temperature, in units of Pa. PubChems
PubChem Component ID numbers for all chemicals in the mixture. UNIFAC_Dortmund_groups
List of dictionaries of Dortmund UNIFAC subgroup: count groups for each chemcial in the mixture. UNIFAC_groups
List of dictionaries of UNIFAC subgroup: count groups for each chemical in the mixture. Vm
Molar volume of the mixture at its current phase and temperature and pressure, in units of m^3/mol. Vmg
Gasphase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3. Vmg_STP
Gasphase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of mol/m^3. Vmgs
Pure component gasphase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3. Vml
Liquidphase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3. Vml_STP
Liquidphase molar volume of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of mol/m^3. Vmls
Pure component liquidphase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3. Vmss
Pure component solidphase molar volumes of the chemicals in the mixture at its current temperature, in units of mol/m^3. Z
Compressibility factor of the mixture at its current phase and temperature and pressure, dimensionless. Zg
Compressibility factor of the mixture in the gas phase at the current temperature, pressure, and composition, dimensionless. Zg_STP
Gasphase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the current composition, dimensionless. Zgs
Pure component compressibility factors of the chemicals in the mixture in the gas phase at the current temperature and pressure, dimensionless. Zl
Compressibility factor of the mixture in the liquid phase at the current temperature, pressure, and composition, dimensionless. Zl_STP
Liquidphase compressibility factor of the mixture at 298.15 K and 101.325 kPa, and the current composition, dimensionless. Zls
Pure component compressibility factors of the chemicals in the liquid phase at the current temperature and pressure, dimensionless. Zss
Pure component compressibility factors of the chemicals in the mixture in the solid phase at the current temperature and pressure, dimensionless. alpha
Thermal diffusivity of the mixture at its current temperature, pressure, and phase in units of m^2/s. alphag
Thermal diffusivity of the gas phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s. alphags
Pure component thermal diffusivities of the chemicals in the mixture in the gas phase at the current temperature and pressure, in units of m^2/s. alphal
Thermal diffusivity of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s. alphals
Pure component thermal diffusivities of the chemicals in the mixture in the liquid phase at the current temperature and pressure, in units of m^2/s. atom_fractions
Dictionary of atomic fractions for each atom in the mixture. atom_fractionss
List of dictionaries of atomic fractions for all chemicals in the mixture. atomss
List of dictionaries of atom counts for all chemicals in the mixture. charges
Charges for all chemicals in the mixture. economic_statuses
List of dictionaries of the economic status for all chemicals in the mixture. eos
Equation of state object held by the mixture. formulas
Chemical formulas for all chemicals in the mixture. isentropic_exponent
Gasphase idealgas isentropic exponent of the mixture at its current temperature, dimensionless. isentropic_exponents
Gasphase pure component idealgas isentropic exponent of the chemicals in the mixture at its current temperature, dimensionless. isobaric_expansion
Isobaric (constantpressure) expansion of the mixture at its current phase, temperature, and pressure in units of 1/K. isobaric_expansion_gs
Pure component isobaric (constantpressure) expansions of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of 1/K. isobaric_expansion_ls
Pure component isobaric (constantpressure) expansions of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of 1/K. k
Thermal conductivity of the mixture at its current phase, temperature, and pressure in units of W/m/K. kg
Thermal conductivity of the mixture in the gas phase at its current temperature, pressure, and composition in units of Pa*s. kgs
Pure component thermal conductivies of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of W/m/K. kl
Thermal conductivity of the mixture in the liquid phase at its current temperature, pressure, and composition in units of Pa*s. kls
Pure component thermal conductivities of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of W/m/K. legal_statuses
List of dictionaries of the legal status for all chemicals in the mixture. mass_fractions
Dictionary of mass fractions for each atom in the mixture. mass_fractionss
List of dictionaries of mass fractions for all chemicals in the mixture. mu
Viscosity of the mixture at its current phase, temperature, and pressure in units of Pa*s. mug
Viscosity of the mixture in the gas phase at its current temperature, pressure, and composition in units of Pa*s. mugs
Pure component viscosities of the chemicals in the mixture in the gas phase at its current temperature and pressure, in units of Pa*s. mul
Viscosity of the mixture in the liquid phase at its current temperature, pressure, and composition in units of Pa*s. muls
Pure component viscosities of the chemicals in the mixture in the liquid phase at its current temperature and pressure, in units of Pa*s. nu
Kinematic viscosity of the the mixture at its current temperature, pressure, and phase in units of m^2/s. nug
Kinematic viscosity of the gas phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s. nugs
Pure component kinematic viscosities of the gas phase of the chemicals in the mixture at its current temperature and pressure, in units of m^2/s. nul
Kinematic viscosity of the liquid phase of the mixture if one exists at its current temperature and pressure, in units of m^2/s. nuls
Pure component kinematic viscosities of the liquid phase of the chemicals in the mixture at its current temperature and pressure, in units of m^2/s. permittivites
Pure component relative permittivities of the chemicals in the mixture at its current temperature, dimensionless. rho
Mass density of the mixture at its current phase and temperature and pressure, in units of kg/m^3. rhog
Gasphase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3. rhog_STP
Gasphase mass density of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of kg/m^3. rhogm
Molar density of the mixture in the gas phase at the current temperature, pressure, and composition in units of mol/m^3. rhogm_STP
Molar density of the mixture in the gas phase at 298.15 K and 101.325 kPa, and the current composition, in units of mol/m^3. rhogms
Pure component molar densities of the chemicals in the gas phase at the current temperature and pressure, in units of mol/m^3. rhogs
Purecomponent gasphase mass densities of the chemicals in the mixture at its current temperature and pressure, in units of kg/m^3. rhol
Liquidphase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3. rhol_STP
Liquidphase mass density of the mixture at 298.15 K and 101.325 kPa, and the current composition in units of kg/m^3. rholm
Molar density of the mixture in the liquid phase at the current temperature, pressure, and composition in units of mol/m^3. rholm_STP
Molar density of the mixture in the liquid phase at 298.15 K and 101.325 kPa, and the current composition, in units of mol/m^3. rholms
Pure component molar densities of the chemicals in the mixture in the liquid phase at the current temperature and pressure, in units of mol/m^3. rhols
Purecomponent liquidphase mass density of the chemicals in the mixture at its current temperature and pressure, in units of kg/m^3. rhom
Molar density of the mixture at its current phase and temperature and pressure, in units of mol/m^3. rhosms
Pure component molar densities of the chemicals in the solid phase at the current temperature and pressure, in units of mol/m^3. rhoss
Pure component solidphase mass density of the chemicals in the mixture at its current temperature, in units of kg/m^3. ringss
List of ring counts for all chemicals in the mixture. sigma
Surface tension of the mixture at its current temperature and composition, in units of N/m. sigmas
Pure component surface tensions of the chemicals in the mixture at its current temperature, in units of N/m. smiless
SMILES strings for all chemicals in the mixture. solubility_parameters
Pure component solubility parameters of the chemicals in the mixture at its current temperature and pressure, in units of Pa^0.5. synonymss
Lists of synonyms for all chemicals in the mixture. Methods
Bond
([L])Capillary
([V])Grashof
([Tw, L])Jakob
([Tw])Peclet_heat
([V, D])Reynolds
([V, D])Vfgs
()Volume fractions of all species in the gas phase at the current temperature and pressure. Vfls
()Volume fractions of all species in the liquid phase at the current temperature and pressure. Weber
([V, D])calculate
([T, P])calculate_PH
(P, H)calculate_PS
(P, S)calculate_TH
(T, H)calculate_TS
(T, S)draw_2d
([Hs])Interface for drawing a 2D image of all the molecules in the mixture. set_TP
([T, P])set_TP_sources
()set_chemical_TP
()set_chemical_constants
()set_constant_sources
()set_constants
()set_eos
(T, P[, eos])set_none
()set_phase
()