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 Gas-phase heat capacity of the chemical at its current temperature, in units of J/kg/K.
Cpgm Gas-phase ideal gas heat capacity of the chemical at its current temperature, in units of J/mol/K.
Cpl Liquid-phase heat capacity of the chemical at its current temperature, in units of J/kg/K.
Cplm Liquid-phase 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 Solid-phase heat capacity of the chemical at its current temperature, in units of J/kg/K.
Cpsm Solid-phase heat capacity of the chemical at its current temperature, in units of J/mol/K.
Cvg Gas-phase ideal-gas contant-volume heat capacity of the chemical at its current temperature, in units of J/kg/K.
Cvgm Gas-phase ideal-gas contant-volume 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 Gas-phase ideal-gas isentropic exponent of the chemical at its current temperature, dimensionless.
isobaric_expansion Isobaric (constant-pressure) expansion of the chemical at its current phase and temperature, in units of 1/K.
isobaric_expansion_g Isobaric (constant-pressure) expansion of the gas phase of the chemical at its current temperature and pressure, in units of 1/K.
isobaric_expansion_l Isobaric (constant-pressure) 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:mass-weighted 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 Gas-phase 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 Liquid-phase 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 Solid-phase 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 Gas-phase molar volume of the chemical at its current temperature and pressure, in units of mol/m^3.
Vml Liquid-phase molar volume of the chemical at its current temperature and pressure, in units of mol/m^3.
Vms Solid-phase 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 molecular-input line-entry system representation of the compound.
InChI (str) IUPAC International Chemical Identifier of the compound.
InChI_Key (str) 25-character 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]) Time-Weighted Average limit on worker exposure to dangerous chemicals.
STEL (tuple[quantity, unit]) Short-term 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) Lennard-Jones depth of potential-energy minimum over k, [K]
molecular_diameter (float) Lennard-Jones molecular diameter, [Angstrom]
GWP (float) Global warming potential (default 100-year outlook), [(impact/mass chemical)/(impact/mass CO2)]
ODP (float) Ozone Depletion potential, [(impact/mass chemical)/(impact/mass CFC-11)];
logP (float) Octanol-water 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.

Bond(L=None)[source]
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 object-oriented interface thermo.volume.VolumeGas, converting its result with thermo.utils.B_from_Z.

Examples

>>> Chemical('water').Bvirial
-0.0009596286322838357
Capillary(V=None)[source]
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, and thermo.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

Gas-phase 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

Gas-phase 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

Liquid-phase 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 mass-based 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

Liquid-phase 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. Real-liquid 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, and thermo.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

Solid-phase 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

Solid-phase 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 2-151", 'CRC Standard Thermodynamic Properties of Chemical Substances', 'Lastovka, Fulem, Becerra and Shaw (2008)'])
Cvg

Gas-phase ideal-gas contant-volume heat capacity of the chemical at its current temperature, in units of J/kg/K. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation from an equation of state.

Examples

>>> w = Chemical('water', T=520)
>>> w.Cvg
1506.1471795798861
Cvgm

Gas-phase ideal-gas contant-volume heat capacity of the chemical at its current temperature, in units of J/mol/K. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation from an equation of state.

Examples

>>> w = Chemical('water', T=520)
>>> w.Cvgm
27.13366316134193
Grashof(Tw=None, L=None)[source]
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 object-oriented 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.

\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P - V\right] = \frac{V}{C_p}\left(\beta T-1\right)\]

Examples

>>> Chemical('water').JT
-2.2150394958666407e-07
JTg

Joule Thomson coefficient of the chemical in the gas phase at its current temperature and pressure, in units of K/Pa.

\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P - V\right] = \frac{V}{C_p}\left(\beta T-1\right)\]

Utilizes the temperature-derivative method of thermo.volume.VolumeGas and the temperature-dependent heat capacity method thermo.heat_capacity.HeatCapacityGas to obtain the properties required for the actual calculation.

Examples

>>> Chemical('dodecane', T=400, P=1000).JTg
5.4089897835384913e-05
JTl

Joule Thomson coefficient of the chemical in the liquid phase at its current temperature and pressure, in units of K/Pa.

\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P - V\right] = \frac{V}{C_p}\left(\beta T-1\right)\]

Utilizes the temperature-derivative method of thermo.volume.VolumeLiquid and the temperature-dependent heat capacity method thermo.heat_capacity.HeatCapacityLiquid to obtain the properties required for the actual calculation.

Examples

>>> Chemical('dodecane', T=400).JTl
-3.1037120844444807e-07
Jakob(Tw=None)[source]
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
6.291693072841486e-05
Peclet_heat(V=None, D=None)[source]
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.

\[\text{Poy} = \exp\left[\frac{V_l (P-P^{sat})}{RT}\right]\]

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, and thermo.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, and thermo.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'])
Reynolds(V=None, D=None)[source]
Tsat(P)[source]
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
6.8261966e-05
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, and thermo.volume.VolumeGas to perform the actual calculation of each property.

Examples

>>> Chemical('ethylbenzene', T=550, P=3E6).Vm
0.00017758024401627633
Vmg

Gas-phase 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
4.805464238181197e-07
Vml

Liquid-phase 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
7.42395423425395e-05
Vms

Solid-phase 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
7.09593392630242e-06
Weber(V=None, D=None)[source]
Z

Compressibility factor of the chemical at its current phase and temperature and pressure, dimensionless.

Examples

>>> Chemical('MTBE', T=900, P=1E-2).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
7.672866198927953e-08
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, and thermo.heat_capacity.HeatCapacityGas to calculate the actual properties.

Examples

>>> Chemical('ammonia').alphag
1.6931865425158556e-05
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, and thermo.heat_capacity.HeatCapacityLiquid to calculate the actual properties.

Examples

>>> Chemical('nitrogen', T=70).alphal
9.504101801042264e-08
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 mass-fraction 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}
calc_H(T, P)[source]
calc_H_excess(T, P)[source]
calc_S(T, P)[source]
calc_S_excess(T, P)[source]
calculate(T=None, P=None)[source]
calculate_PH(P, H)[source]
calculate_PS(P, S)[source]
calculate_TH(T, H)[source]
calculate_TS(T, S)[source]
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

Gas-phase ideal-gas isentropic exponent of the chemical at its current temperature, dimensionless. Does not include pressure-compensation from an equation of state.

Examples

>>> Chemical('hydrogen').isentropic_exponent
1.405237786321222
isobaric_expansion

Isobaric (constant-pressure) 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 (constant-pressure) 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 temperature-derivative 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 (constant-pressure) 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 temperature-derivative 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 and thermo.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:mass-weighted fractional occurence of elements. Useful when performing mass balances. For atom-fraction 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 and thermo.viscosity.ViscosityGas to perform the actual calculation of each property.

Examples

>>> Chemical('ethanol', T=300).mu
0.001044526538460911
>>> Chemical('ethanol', T=400).mu
1.1853097849748217e-05
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
1.0431450856297212e-05
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
1.3846930410865003e-05
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
2.5119305527611988e-06
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
2.858184674118658e-07
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, and thermo.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

Gas-phase 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 ideal-gas 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

Liquid-phase 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('o-xylene', 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, and thermo.volume.VolumeGas to perform the actual calculation of each property. Note that those interfaces provide output in units of m^3/mol.

Examples

>>> Chemical('1-hexanol').rhom
7983.414573003429
rhos

Solid-phase 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
set_TP_sources()[source]
set_constant_sources()[source]
set_constants()[source]
set_eos(T, P, eos=<class 'thermo.eos.PR'>)[source]
set_ref(T_ref=298.15, P_ref=101325, phase_ref='calc', H_ref=0, S_ref=0)[source]
set_thermo()[source]
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 object-oriented 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 Gas-phase heat capacity of the mixture at its current temperature , and composition in units of J/kg/K.
Cpgm Gas-phase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K.
Cpgms Gas-phase ideal gas heat capacity of the chemicals at its current temperature, in units of J/mol/K.
Cpgs Gas-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K.
Cpl Liquid-phase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K.
Cplm Liquid-phase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K.
Cplms Liquid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K.
Cpls Liquid-phase 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 Solid-phase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K.
Cpsm Solid-phase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K.
Cpsms Solid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K.
Cpss Solid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K.
Cvg Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature, in units of J/kg/K.
Cvgm Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature and composition, in units of J/mol/K.
Cvgms Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in the mixture at its current temperature, in units of J/mol/K.
Cvgs Gas-phase pure component ideal-gas contant-volume 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 Gas-phase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3.
Vmg_STP Gas-phase 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 gas-phase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3.
Vml Liquid-phase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3.
Vml_STP Liquid-phase 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 liquid-phase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3.
Vmss Pure component solid-phase 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 Gas-phase 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 Liquid-phase 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 Gas-phase ideal-gas isentropic exponent of the mixture at its current temperature, dimensionless.
isentropic_exponents Gas-phase pure component ideal-gas isentropic exponent of the chemicals in the mixture at its current temperature, dimensionless.
isobaric_expansion Isobaric (constant-pressure) expansion of the mixture at its current phase, temperature, and pressure in units of 1/K.
isobaric_expansion_gs Pure component isobaric (constant-pressure) 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 (constant-pressure) 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 Gas-phase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3.
rhog_STP Gas-phase 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 Pure-component gas-phase mass densities of the chemicals in the mixture at its current temperature and pressure, in units of kg/m^3.
rhol Liquid-phase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3.
rhol_STP Liquid-phase 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 Pure-component liquid-phase 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 solid-phase 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()
Bond(L=None)[source]
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 object-oriented interface thermo.volume.VolumeGasMixture, converting its result with thermo.utils.B_from_Z.

Examples

>>> Mixture(['hexane'], ws=[1], T=300, P=1E5).Bvirial
-0.0014869761738013018
Capillary(V=None)[source]
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

Gas-phase 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

Gas-phase 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

Gas-phase 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

Gas-phase 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

Liquid-phase 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

Liquid-phase 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

Liquid-phase 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

Liquid-phase 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

Solid-phase 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

Solid-phase 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

Solid-phase 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

Solid-phase 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

Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature, in units of J/kg/K. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation from an equation of state.

Examples

>>> Mixture(['water'], ws=[1], T=520).Cvg
1506.1471795798861
Cvgm

Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature and composition, in units of J/mol/K. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation from an equation of state.

Examples

>>> Mixture(['water'], ws=[1], T=520).Cvgm
27.13366316134193
Cvgms

Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in the mixture at its current temperature, in units of J/mol/K. Subtracts R from the ideal-gas heat capacities; does not include pressure-compensation from an equation of state.

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cvgms
[81.2435811258616, 103.38944354788907]
Cvgs

Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in the mixture at its current temperature, in units of J/kg/K. Subtracts R from the ideal-gas heat capacity; does not include pressure-compensation from an equation of state.

Examples

>>> Mixture(['benzene', 'toluene'], ws=[0.5, 0.5], T=320).Cvgs
[1040.093040003431, 1122.1100117398266]
Grashof(Tw=None, L=None)[source]
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(['1-hexene', '1-nonene'], zs=[.7, .3]).IUPAC_names
['hex-1-ene', 'non-1-ene']
InChI_Keys

InChI keys for all chemicals in the mixture.

Examples

>>> Mixture(['1-nonene'], zs=[1]).InChI_Keys
['JRZJOMJEPLMPRA-UHFFFAOYSA-N']
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/c1-2/h1-2H3', 'C3H8/c1-3-2/h3H2,1-2H3', 'C4H10/c1-3-4-2/h3-4H2,1-2H3']
JT

Joule Thomson coefficient of the mixture at its current phase, temperature, and pressure in units of K/Pa. Available only if single phase.

\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P - V\right] = \frac{V}{C_p}\left(\beta T-1\right)\]

Examples

>>> Mixture(['water'], ws=[1]).JT
-2.2150394958666412e-07
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.

\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P - V\right] = \frac{V}{C_p}\left(\beta T-1\right)\]

Examples

>>> Mixture(['dodecane'], ws=[1], T=400, P=1000).JTg
5.4089897835384913e-05
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.

\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P - V\right] = \frac{V}{C_p}\left(\beta T-1\right)\]

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).JTgs
[6.0940046688790938e-05, 4.1290005523287549e-05]
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.

\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P - V\right] = \frac{V}{C_p}\left(\beta T-1\right)\]

Examples

>>> Mixture(['dodecane'], ws=[1], T=400).JTl
-3.193910574559279e-07
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.

\[\mu_{JT} = \left(\frac{\partial T}{\partial P}\right)_H = \frac{1}{C_p} \left[T \left(\frac{\partial V}{\partial T}\right)_P - V\right] = \frac{V}{C_p}\left(\beta T-1\right)\]

Examples

>>> Mixture(['benzene', 'hexane'], ws=[0.5, 0.5], T=320).JTls
[-3.8633730709853161e-07, -3.464395792560331e-07]
Jakob(Tw=None)[source]
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(['1-pentanol', 'decane'], ws=[0.5, 0.5]).PSRK_groups)
[{1: 1, 2: 4, 14: 1}, {1: 2, 2: 8}]
Peclet_heat(V=None, D=None)[source]
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]
Reynolds(V=None, D=None)[source]
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(['1-pentanol', '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(['1-pentanol', '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

Gas-phase 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

Gas-phase 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 gas-phase 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

Liquid-phase 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
7.42395423425395e-05
Vml_STP

Liquid-phase 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
8.143327329133706e-05
Vmls

Pure component liquid-phase 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
[9.188896727673715e-05, 0.00010946199496993461]
Vmss

Pure component solid-phase 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
[7.09593392630242e-06]
Weber(V=None, D=None)[source]
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=1E-2).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

Gas-phase 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

Liquid-phase 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
7.672866198927953e-08
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
1.6931865425158556e-05
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
[3.3028044028118324e-06, 2.4413332489215457e-06]
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
9.504101801042264e-08
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
[8.732683564481583e-08, 7.57355434073289e-08]
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}]
calculate(T=None, P=None)[source]
calculate_PH(P, H)[source]
calculate_PS(P, S)[source]
calculate_TH(T, H)[source]
calculate_TS(T, S)[source]
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(['o-xylene', 'm-xylene'], 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

Gas-phase ideal-gas isentropic exponent of the mixture at its current temperature, dimensionless. Does not include pressure-compensation from an equation of state.

Examples

>>> Mixture(['hydrogen'], ws=[1]).isentropic_exponent
1.405237786321222
isentropic_exponents

Gas-phase pure component ideal-gas isentropic exponent of the chemicals in the mixture at its current temperature, dimensionless.

Does not include pressure-compensation 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 (constant-pressure) 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 (constant-pressure) 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 (constant-pressure) 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
1.1853097849748213e-05
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
1.7298722343367148e-05
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
[8.082880451060605e-06, 7.442602145854158e-06]
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
1.3846930410865003e-05
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
2.5057767760931785e-06
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
[2.579610757948387e-06, 1.9149095260590705e-06]
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
2.85818467411866e-07
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
[5.357870271650772e-07, 3.8129130341250897e-07]
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

Gas-phase 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

Gas-phase 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

Pure-component gas-phase 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

Liquid-phase 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(['o-xylene'], ws=[1], T=297).rhol
876.9946785618097
rhol_STP

Liquid-phase 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

Pure-component liquid-phase 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(['1-hexanol'], 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 solid-phase 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]
set_TP(T=None, P=None)[source]
set_TP_sources()[source]
set_chemical_TP()[source]
set_chemical_constants()[source]
set_constant_sources()[source]
set_constants()[source]
set_eos(T, P, eos=<class 'thermo.eos_mix.PRMIX'>)[source]
set_none()[source]
set_phase()[source]
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
[['tetradec-2-ene', 'tetradecene', '2-tetradecene', 'tetradec-2-ene', '26952-13-6', '35953-53-8', '1652-97-7'], ['pentadec-1-ene', '1-pentadecene', 'pentadecene,1-', 'pentadec-1-ene', '13360-61-7', '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 Gas-phase heat capacity of the mixture at its current temperature , and composition in units of J/kg/K.
Cpgm Gas-phase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K.
Cpgms Gas-phase ideal gas heat capacity of the chemicals at its current temperature, in units of J/mol/K.
Cpgs Gas-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K.
Cpl Liquid-phase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K.
Cplm Liquid-phase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K.
Cplms Liquid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K.
Cpls Liquid-phase 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 Solid-phase heat capacity of the mixture at its current temperature and composition, in units of J/kg/K.
Cpsm Solid-phase heat capacity of the mixture at its current temperature and composition, in units of J/mol/K.
Cpsms Solid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/mol/K.
Cpss Solid-phase pure component heat capacity of the chemicals in the mixture at its current temperature, in units of J/kg/K.
Cvg Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature, in units of J/kg/K.
Cvgm Gas-phase ideal-gas contant-volume heat capacity of the mixture at its current temperature and composition, in units of J/mol/K.
Cvgms Gas-phase pure component ideal-gas contant-volume heat capacities of the chemicals in the mixture at its current temperature, in units of J/mol/K.
Cvgs Gas-phase pure component ideal-gas contant-volume 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 Gas-phase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3.
Vmg_STP Gas-phase 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 gas-phase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3.
Vml Liquid-phase molar volume of the mixture at its current temperature, pressure, and composition in units of mol/m^3.
Vml_STP Liquid-phase 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 liquid-phase molar volumes of the chemicals in the mixture at its current temperature and pressure, in units of mol/m^3.
Vmss Pure component solid-phase 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 Gas-phase 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 Liquid-phase 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 Gas-phase ideal-gas isentropic exponent of the mixture at its current temperature, dimensionless.
isentropic_exponents Gas-phase pure component ideal-gas isentropic exponent of the chemicals in the mixture at its current temperature, dimensionless.
isobaric_expansion Isobaric (constant-pressure) expansion of the mixture at its current phase, temperature, and pressure in units of 1/K.
isobaric_expansion_gs Pure component isobaric (constant-pressure) 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 (constant-pressure) 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 Gas-phase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3.
rhog_STP Gas-phase 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 Pure-component gas-phase mass densities of the chemicals in the mixture at its current temperature and pressure, in units of kg/m^3.
rhol Liquid-phase mass density of the mixture at its current temperature, pressure, and composition in units of kg/m^3.
rhol_STP Liquid-phase 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 Pure-component liquid-phase 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 solid-phase 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()
calculate(T=None, P=None)[source]