Search is not available for this dataset
text stringlengths 75 104k |
|---|
def Soave_1984(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Soave (1984) [1]_. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Two coefficients nee... |
def Yu_Lu(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Yu and Lu (1987) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. Four coefficients ne... |
def Trebble_Bishnoi(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Trebble and Bishnoi (1987) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. ... |
def Androulakis(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Androulakis et al. (1989) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. Three... |
def Schwartzentruber(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Schwartzentruber et al. (1990) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentat... |
def Almeida(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Almeida et al. (1991) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. Three coeffic... |
def Coquelet(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Coquelet et al. (2004) [1]_. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Three coeffi... |
def Chen_Yang(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives according to Hamid and Yang (2017) [1]_. Returns `a_alpha`,
`da_alpha_dT`, and `d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives`
for more documentation. Seven coeffici... |
def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the PR
EOS. Uses `Tc`, `a`, `b`, and `kappa` as well, obtained from the
class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V : float
... |
def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the PRSV
EOS. Uses `Tc`, `a`, `b`, `kappa0` and `kappa` as well, obtained from
the class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V... |
def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `a... |
def solve_T(self, P, V):
r'''Method to calculate `T` from a specified `P` and `V` for the VDW
EOS. Uses `a`, and `b`, obtained from the class's namespace.
.. math::
T = \frac{1}{R V^{2}} \left(P V^{2} \left(V - b\right)
+ V a - a b\right)
Parameters
---... |
def main_derivatives_and_departures(T, P, V, b, delta, epsilon, a_alpha,
da_alpha_dT, d2a_alpha_dT2, quick=True):
'''Re-implementation of derivatives and excess property calculations,
as ZeroDivisionError errors occur with the general solution. The
follo... |
def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the RK
EOS. Uses `a`, and `b`, obtained from the class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V : float
Molar volume, [m^3/mol]
... |
def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the SRK
EOS. Uses `a`, `b`, and `Tc` obtained from the class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V : float
Molar volume, [m^3... |
def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
def solve_T(self, P, V, quick=True):
r'''Method to calculate `T` from a specified `P` and `V` for the API
SRK EOS. Uses `a`, `b`, and `Tc` obtained from the class's namespace.
Parameters
----------
P : float
Pressure, [Pa]
V : float
Molar volume,... |
def a_alpha_and_derivatives(self, T, full=True, quick=True):
r'''Method to calculate `a_alpha` and its first and second
derivatives for this EOS. Returns `a_alpha`, `da_alpha_dT`, and
`d2a_alpha_dT2`. See `GCEOS.a_alpha_and_derivatives` for more
documentation. Uses the set values of `T... |
def Tb(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[PSAT_DEFINITION]):
r'''This function handles the retrieval of a chemical's boiling
point. Lookup is based on CASRNs. Will automatically select a data
source to use if no Method is provided; returns None if the data is not
available.
... |
def Tm(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=[]):
r'''This function handles the retrieval of a chemical's melting
point. Lookup is based on CASRNs. Will automatically select a data
source to use if no Method is provided; returns None if the data is not
available.
Prefered source... |
def Clapeyron(T, Tc, Pc, dZ=1, Psat=101325):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using the
Clapeyron equation.
The enthalpy of vaporization is given by:
.. math::
\Delta H_{vap} = RT \Delta Z \frac{\ln (P_c/Psat)}{(1-T_{r})}
Parameters
----------
T : ... |
def Pitzer(T, Tc, omega):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using a
fit by [2]_ to the work of Pitzer [1]_; requires a chemical's critical
temperature and acentric factor.
The enthalpy of vaporization is given by:
.. math::
\frac{\Delta_{vap} H}{RT_c}=7.08(1... |
def SMK(T, Tc, omega):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using a
the work of [1]_; requires a chemical's critical temperature and
acentric factor.
The enthalpy of vaporization is given by:
.. math::
\frac{\Delta H_{vap}} {RT_c} =
\left( \frac{\Delt... |
def MK(T, Tc, omega):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using a
the work of [1]_; requires a chemical's critical temperature and
acentric factor.
The enthalpy of vaporization is given by:
.. math::
\Delta H_{vap} = \Delta H_{vap}^{(0)} + \omega \Delta H_{va... |
def Velasco(T, Tc, omega):
r'''Calculates enthalpy of vaporization at arbitrary temperatures using a
the work of [1]_; requires a chemical's critical temperature and
acentric factor.
The enthalpy of vaporization is given by:
.. math::
\Delta_{vap} H = RT_c(7.2729 + 10.4962\omega + 0.6061\o... |
def Riedel(Tb, Tc, Pc):
r'''Calculates enthalpy of vaporization at the boiling point, using the
Ridel [1]_ CSP method. Required information are critical temperature
and pressure, and boiling point. Equation taken from [2]_ and [3]_.
The enthalpy of vaporization is given by:
.. math::
\Delt... |
def Chen(Tb, Tc, Pc):
r'''Calculates enthalpy of vaporization using the Chen [1]_ correlation
and a chemical's critical temperature, pressure and boiling point.
The enthalpy of vaporization is given by:
.. math::
\Delta H_{vb} = RT_b \frac{3.978 T_r - 3.958 + 1.555 \ln P_c}{1.07 - T_r}
Pa... |
def Liu(Tb, Tc, Pc):
r'''Calculates enthalpy of vaporization at the normal boiling point using
the Liu [1]_ correlation, and a chemical's critical temperature, pressure
and boiling point.
The enthalpy of vaporization is given by:
.. math::
\Delta H_{vap} = RT_b \left[ \frac{T_b}{220}\right... |
def Vetere(Tb, Tc, Pc, F=1):
r'''Calculates enthalpy of vaporization at the boiling point, using the
Vetere [1]_ CSP method. Required information are critical temperature
and pressure, and boiling point. Equation taken from [2]_.
The enthalpy of vaporization is given by:
.. math::
\frac {\... |
def Watson(T, Hvap_ref, T_Ref, Tc, exponent=0.38):
'''
Adjusts enthalpy of vaporization of enthalpy for another temperature, for one temperature.
'''
Tr = T/Tc
Trefr = T_Ref/Tc
H2 = Hvap_ref*((1-Tr)/(1-Trefr))**exponent
return H2 |
def Hfus(T=298.15, P=101325, MW=None, AvailableMethods=False, Method=None, CASRN=''): # pragma: no cover
'''This function handles the calculation of a chemical's enthalpy of fusion.
Generally this, is used by the chemical class, as all parameters are passed.
Calling the function directly works okay.
E... |
def Hsub(T=298.15, P=101325, MW=None, AvailableMethods=False, Method=None, CASRN=''): # pragma: no cover
'''This function handles the calculation of a chemical's enthalpy of sublimation.
Generally this, is used by the chemical class, as all parameters are passed.
This API is considered experimental, and ... |
def Tliquidus(Tms=None, ws=None, xs=None, CASRNs=None, AvailableMethods=False,
Method=None): # pragma: no cover
'''This function handles the retrival of a mixtures's liquidus point.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more comp... |
def load_all_methods(self):
r'''Method which picks out coefficients for the specified chemical
from the various dictionaries and DataFrames storing it. All data is
stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`,
and :obj:`all_methods` as a set of methods for which t... |
def calculate(self, T, method):
r'''Method to calculate heat of vaporization of a liquid at
temperature `T` with a given method.
This method has no exception handling; see `T_dependent_property`
for that.
Parameters
----------
T : float
Temperature a... |
def solubility_parameter(T=298.15, Hvapm=None, Vml=None,
CASRN='', AvailableMethods=False, Method=None):
r'''This function handles the calculation of a chemical's solubility
parameter. Calculation is a function of temperature, but is not always
presented as such. No lookup values ar... |
def solubility_eutectic(T, Tm, Hm, Cpl=0, Cps=0, gamma=1):
r'''Returns the maximum solubility of a solute in a solvent.
.. math::
\ln x_i^L \gamma_i^L = \frac{\Delta H_{m,i}}{RT}\left(
1 - \frac{T}{T_{m,i}}\right) - \frac{\Delta C_{p,i}(T_{m,i}-T)}{RT}
+ \frac{\Delta C_{p,i}}{R}\ln\frac... |
def Tm_depression_eutectic(Tm, Hm, x=None, M=None, MW=None):
r'''Returns the freezing point depression caused by a solute in a solvent.
Can use either the mole fraction of the solute or its molality and the
molecular weight of the solvent. Assumes ideal system behavior.
.. math::
\Delta T_m = \... |
def Yen_Woods_saturation(T, Tc, Vc, Zc):
r'''Calculates saturation liquid volume, using the Yen and Woods [1]_ CSP
method and a chemical's critical properties.
The molar volume of a liquid is given by:
.. math::
Vc/Vs = 1 + A(1-T_r)^{1/3} + B(1-T_r)^{2/3} + D(1-T_r)^{4/3}
D = 0.93-B
... |
def Rackett(T, Tc, Pc, Zc):
r'''Calculates saturation liquid volume, using Rackett CSP method and
critical properties.
The molar volume of a liquid is given by:
.. math::
V_s = \frac{RT_c}{P_c}{Z_c}^{[1+(1-{T/T_c})^{2/7} ]}
Units are all currently in m^3/mol - this can be changed to kg/m^... |
def Yamada_Gunn(T, Tc, Pc, omega):
r'''Calculates saturation liquid volume, using Yamada and Gunn CSP method
and a chemical's critical properties and acentric factor.
The molar volume of a liquid is given by:
.. math::
V_s = \frac{RT_c}{P_c}{(0.29056-0.08775\omega)}^{[1+(1-{T/T_c})^{2/7}]}
... |
def Townsend_Hales(T, Tc, Vc, omega):
r'''Calculates saturation liquid density, using the Townsend and Hales
CSP method as modified from the original Riedel equation. Uses
chemical critical volume and temperature, as well as acentric factor
The density of a liquid is given by:
.. math::
Vs... |
def Bhirud_normal(T, Tc, Pc, omega):
r'''Calculates saturation liquid density using the Bhirud [1]_ CSP method.
Uses Critical temperature and pressure and acentric factor.
The density of a liquid is given by:
.. math::
&\ln \frac{P_c}{\rho RT} = \ln U^{(0)} + \omega\ln U^{(1)}
&\ln U^... |
def COSTALD(T, Tc, Vc, omega):
r'''Calculate saturation liquid density using the COSTALD CSP method.
A popular and accurate estimation method. If possible, fit parameters are
used; alternatively critical properties work well.
The density of a liquid is given by:
.. math::
V_s=V^*V^{(0)}[1... |
def Campbell_Thodos(T, Tb, Tc, Pc, M, dipole=None, hydroxyl=False):
r'''Calculate saturation liquid density using the Campbell-Thodos [1]_
CSP method.
An old and uncommon estimation method.
.. math::
V_s = \frac{RT_c}{P_c}{Z_{RA}}^{[1+(1-T_r)^{2/7}]}
Z_{RA} = \alpha + \beta(1-T_r)
... |
def SNM0(T, Tc, Vc, omega, delta_SRK=None):
r'''Calculates saturated liquid density using the Mchaweh, Moshfeghian
model [1]_. Designed for simple calculations.
.. math::
V_s = V_c/(1+1.169\tau^{1/3}+1.818\tau^{2/3}-2.658\tau+2.161\tau^{4/3}
\tau = 1-\frac{(T/T_c)}{\alpha_{SRK}}
\... |
def COSTALD_compressed(T, P, Psat, Tc, Pc, omega, Vs):
r'''Calculates compressed-liquid volume, using the COSTALD [1]_ CSP
method and a chemical's critical properties.
The molar volume of a liquid is given by:
.. math::
V = V_s\left( 1 - C \ln \frac{B + P}{B + P^{sat}}\right)
\frac{B}... |
def Amgat(xs, Vms):
r'''Calculate mixture liquid density using the Amgat mixing rule.
Highly inacurate, but easy to use. Assumes idea liquids with
no excess volume. Average molecular weight should be used with it to obtain
density.
.. math::
V_{mix} = \sum_i x_i V_i
or in terms of dens... |
def Rackett_mixture(T, xs, MWs, Tcs, Pcs, Zrs):
r'''Calculate mixture liquid density using the Rackett-derived mixing rule
as shown in [2]_.
.. math::
V_m = \sum_i\frac{x_i T_{ci}}{MW_i P_{ci}} Z_{R,m}^{(1 + (1 - T_r)^{2/7})} R \sum_i x_i MW_i
Parameters
----------
T : float
Te... |
def COSTALD_mixture(xs, T, Tcs, Vcs, omegas):
r'''Calculate mixture liquid density using the COSTALD CSP method.
A popular and accurate estimation method. If possible, fit parameters are
used; alternatively critical properties work well.
The mixing rules giving parameters for the pure component COSTAL... |
def load_all_methods(self):
r'''Method which picks out coefficients for the specified chemical
from the various dictionaries and DataFrames storing it. All data is
stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`,
:obj:`all_methods` and obj:`all_methods_P` as a set of... |
def calculate(self, T, method):
r'''Method to calculate low-pressure liquid molar volume at tempearture
`T` with a given method.
This method has no exception handling; see `T_dependent_property`
for that.
Parameters
----------
T : float
Temperature a... |
def calculate_P(self, T, P, method):
r'''Method to calculate pressure-dependent liquid molar volume at
temperature `T` and pressure `P` with a given method.
This method has no exception handling; see `TP_dependent_property`
for that.
Parameters
----------
T : fl... |
def load_all_methods(self):
r'''Method to initialize the object by precomputing any values which
may be used repeatedly and by retrieving mixture-specific variables.
All data are stored as attributes. This method also sets :obj:`Tmin`,
:obj:`Tmax`, and :obj:`all_methods` as a set of met... |
def calculate(self, T, P, zs, ws, method):
r'''Method to calculate molar volume of a liquid mixture at
temperature `T`, pressure `P`, mole fractions `zs` and weight fractions
`ws` with a given method.
This method has no exception handling; see `mixture_property`
for that.
... |
def load_all_methods(self):
r'''Method which picks out coefficients for the specified chemical
from the various dictionaries and DataFrames storing it. All data is
stored as attributes. This method also sets obj:`all_methods_P` as a
set of methods for which the data exists for.
... |
def calculate_P(self, T, P, method):
r'''Method to calculate pressure-dependent gas molar volume at
temperature `T` and pressure `P` with a given method.
This method has no exception handling; see `TP_dependent_property`
for that.
Parameters
----------
T : float... |
def load_all_methods(self):
r'''Method to initialize the object by precomputing any values which
may be used repeatedly and by retrieving mixture-specific variables.
All data are stored as attributes. This method also sets :obj:`Tmin`,
:obj:`Tmax`, and :obj:`all_methods` as a set of met... |
def calculate(self, T, P, zs, ws, method):
r'''Method to calculate molar volume of a gas mixture at
temperature `T`, pressure `P`, mole fractions `zs` and weight fractions
`ws` with a given method.
This method has no exception handling; see `mixture_property`
for that.
... |
def load_all_methods(self):
r'''Method which picks out coefficients for the specified chemical
from the various dictionaries and DataFrames storing it. All data is
stored as attributes. This method also sets :obj:`Tmin`, :obj:`Tmax`,
and :obj:`all_methods` as a set of methods for which t... |
def calculate(self, T, method):
r'''Method to calculate the molar volume of a solid at tempearture `T`
with a given method.
This method has no exception handling; see `T_dependent_property`
for that.
Parameters
----------
T : float
Temperature at whi... |
def calculate(self, T, P, zs, ws, method):
r'''Method to calculate molar volume of a solid mixture at
temperature `T`, pressure `P`, mole fractions `zs` and weight fractions
`ws` with a given method.
This method has no exception handling; see `mixture_property`
for that.
... |
def enthalpy_Cpg_Hvap(self):
r'''Method to calculate the enthalpy of an ideal mixture (no pressure
effects). This routine is based on "route A", where only the gas heat
capacity and enthalpy of vaporization are used.
The reference temperature is a property of the class; it defau... |
def entropy_Cpg_Hvap(self):
r'''Method to calculate the entropy of an ideal mixture. This routine
is based on "route A", where only the gas heat capacity and enthalpy of
vaporization are used.
The reference temperature and pressure are properties of the class; it
defau... |
def legal_status(CASRN, Method=None, AvailableMethods=False, CASi=None):
r'''Looks up the legal status of a chemical according to either a specifc
method or with all methods.
Returns either the status as a string for a specified method, or the
status of the chemical in all available data sources, in th... |
def load_economic_data():
global HPV_data
if HPV_data is not None:
return None
global _EPACDRDict, _ECHATonnageDict
'''OECD are chemicals produced by and OECD members in > 1000 tonnes/year.'''
HPV_data = pd.read_csv(os.path.join(folder, 'HPV 2015 March 3.csv'),
... |
def economic_status(CASRN, Method=None, AvailableMethods=False): # pragma: no cover
'''Look up the economic status of a chemical.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more complete object-oriented interface.
>>> pprint(economic_status(CA... |
def BVirial_Pitzer_Curl(T, Tc, Pc, omega, order=0):
r'''Calculates the second virial coefficient using the model in [1]_.
Designed for simple calculations.
.. math::
B_r=B^{(0)}+\omega B^{(1)}
B^{(0)}=0.1445-0.33/T_r-0.1385/T_r^2-0.0121/T_r^3
B^{(1)} = 0.073+0.46/T_r-0.5/T_r^2 -0.... |
def BVirial_Abbott(T, Tc, Pc, omega, order=0):
r'''Calculates the second virial coefficient using the model in [1]_.
Simple fit to the Lee-Kesler equation.
.. math::
B_r=B^{(0)}+\omega B^{(1)}
B^{(0)}=0.083+\frac{0.422}{T_r^{1.6}}
B^{(1)}=0.139-\frac{0.172}{T_r^{4.2}}
Paramet... |
def BVirial_Tsonopoulos_extended(T, Tc, Pc, omega, a=0, b=0, species_type='',
dipole=0, order=0):
r'''Calculates the second virial coefficient using the
comprehensive model in [1]_. See the notes for the calculation of `a` and
`b`.
.. math::
\frac{BP_c}{RT_c} =... |
def smarts_fragment(catalog, rdkitmol=None, smi=None):
r'''Fragments a molecule into a set of unique groups and counts as
specified by the `catalog`. The molecule can either be an rdkit
molecule object, or a smiles string which will be parsed by rdkit.
Returns a dictionary of groups and their counts ac... |
def estimate(self):
'''Method to compute all available properties with the Joback method;
returns their results as a dict. For the tempearture dependent values
Cpig and mul, both the coefficients and objects to perform calculations
are returned.
'''
# Pre-generate the coe... |
def Tb(counts):
r'''Estimates the normal boiling temperature of an organic compound
using the Joback method as a function of chemical structure only.
.. math::
T_b = 198.2 + \sum_i {T_{b,i}}
For 438 compounds tested by Joback, the absolute average error... |
def Tm(counts):
r'''Estimates the melting temperature of an organic compound using the
Joback method as a function of chemical structure only.
.. math::
T_m = 122.5 + \sum_i {T_{m,i}}
For 388 compounds tested by Joback, the absolute average error was
... |
def Tc(counts, Tb=None):
r'''Estimates the critcal temperature of an organic compound using the
Joback method as a function of chemical structure only, or optionally
improved by using an experimental boiling point. If the experimental
boiling point is not provided it will be estimated w... |
def Pc(counts, atom_count):
r'''Estimates the critcal pressure of an organic compound using the
Joback method as a function of chemical structure only. This
correlation was developed using the actual number of atoms forming
the molecule as well.
.. math::
... |
def Vc(counts):
r'''Estimates the critcal volume of an organic compound using the
Joback method as a function of chemical structure only.
.. math::
V_c = 17.5 + \sum_i {V_{c,i}}
In the above equation, critical volume is calculated in cm^3/mol; it
... |
def Hf(counts):
r'''Estimates the ideal-gas enthalpy of formation at 298.15 K of an
organic compound using the Joback method as a function of chemical
structure only.
.. math::
H_{formation} = 68.29 + \sum_i {H_{f,i}}
In the above equation, e... |
def Gf(counts):
r'''Estimates the ideal-gas Gibbs energy of formation at 298.15 K of an
organic compound using the Joback method as a function of chemical
structure only.
.. math::
G_{formation} = 53.88 + \sum {G_{f,i}}
In the above equation,... |
def Hfus(counts):
r'''Estimates the enthalpy of fusion of an organic compound at its
melting point using the Joback method as a function of chemical
structure only.
.. math::
\Delta H_{fus} = -0.88 + \sum_i H_{fus,i}
In the above equation, ent... |
def Hvap(counts):
r'''Estimates the enthalpy of vaporization of an organic compound at
its normal boiling point using the Joback method as a function of
chemical structure only.
.. math::
\Delta H_{vap} = 15.30 + \sum_i H_{vap,i}
In the abov... |
def Cpig_coeffs(counts):
r'''Computes the ideal-gas polynomial heat capacity coefficients
of an organic compound using the Joback method as a function of
chemical structure only.
.. math::
C_p^{ig} = \sum_i a_i - 37.93 + \left[ \sum_i b_i + 0.210 \right] T
... |
def mul_coeffs(counts):
r'''Computes the liquid phase viscosity Joback coefficients
of an organic compound using the Joback method as a function of
chemical structure only.
.. math::
\mu_{liq} = \text{MW} \exp\left( \frac{ \sum_i \mu_a - 597.82}{T}
+... |
def Cpig(self, T):
r'''Computes ideal-gas heat capacity at a specified temperature
of an organic compound using the Joback method as a function of
chemical structure only.
.. math::
C_p^{ig} = \sum_i a_i - 37.93 + \left[ \sum_i b_i + 0.210 \right] T
+... |
def mul(self, T):
r'''Computes liquid viscosity at a specified temperature
of an organic compound using the Joback method as a function of
chemical structure only.
.. math::
\mu_{liq} = \text{MW} \exp\left( \frac{ \sum_i \mu_a - 597.82}{T}
+ \sum_i \m... |
def Laliberte_viscosity_i(T, w_w, v1, v2, v3, v4, v5, v6):
r'''Calculate the viscosity of a solute using the form proposed by [1]_
Parameters are needed, and a temperature. Units are Kelvin and Pa*s.
.. math::
\mu_i = \frac{\exp\left( \frac{v_1(1-w_w)^{v_2}+v_3}{v_4 t +1}\right)}
{v_5(1... |
def Laliberte_viscosity(T, ws, CASRNs):
r'''Calculate the viscosity of an aqueous mixture using the form proposed by [1]_.
Parameters are loaded by the function as needed. Units are Kelvin and Pa*s.
.. math::
\mu_m = \mu_w^{w_w} \Pi\mu_i^{w_i}
Parameters
----------
T : float
Te... |
def Laliberte_density_w(T):
r'''Calculate the density of water using the form proposed by [1]_.
No parameters are needed, just a temperature. Units are Kelvin and kg/m^3h.
.. math::
\rho_w = \frac{\left\{\left([(-2.8054253\times 10^{-10}\cdot t +
1.0556302\times 10^{-7})t - 4.6170461\times ... |
def Laliberte_density_i(T, w_w, c0, c1, c2, c3, c4):
r'''Calculate the density of a solute using the form proposed by Laliberte [1]_.
Parameters are needed, and a temperature, and water fraction. Units are Kelvin and Pa*s.
.. math::
\rho_{app,i} = \frac{(c_0[1-w_w]+c_1)\exp(10^{-6}[t+c_4]^2)}
... |
def Laliberte_density(T, ws, CASRNs):
r'''Calculate the density of an aqueous electrolyte mixture using the form proposed by [1]_.
Parameters are loaded by the function as needed. Units are Kelvin and Pa*s.
.. math::
\rho_m = \left(\frac{w_w}{\rho_w} + \sum_i \frac{w_i}{\rho_{app_i}}\right)^{-1}
... |
def Laliberte_heat_capacity_i(T, w_w, a1, a2, a3, a4, a5, a6):
r'''Calculate the heat capacity of a solute using the form proposed by [1]_
Parameters are needed, and a temperature, and water fraction.
.. math::
Cp_i = a_1 e^\alpha + a_5(1-w_w)^{a_6}
\alpha = a_2 t + a_3 \exp(0.01t) + a_4(1-... |
def Laliberte_heat_capacity(T, ws, CASRNs):
r'''Calculate the heat capacity of an aqueous electrolyte mixture using the
form proposed by [1]_.
Parameters are loaded by the function as needed.
.. math::
TODO
Parameters
----------
T : float
Temperature of fluid [K]
ws : a... |
def dilute_ionic_conductivity(ionic_conductivities, zs, rhom):
r'''This function handles the calculation of the electrical conductivity of
a dilute electrolytic aqueous solution. Requires the mole fractions of
each ion, the molar density of the whole mixture, and ionic conductivity
coefficients for e... |
def conductivity_McCleskey(T, M, lambda_coeffs, A_coeffs, B, multiplier, rho=1000.):
r'''This function handles the calculation of the electrical conductivity of
an electrolytic aqueous solution with one electrolyte in solution. It
handles temperature dependency and concentrated solutions. Requires the
... |
def conductivity(CASRN=None, AvailableMethods=False, Method=None, full_info=True):
r'''This function handles the retrieval of a chemical's conductivity.
Lookup is based on CASRNs. Will automatically select a data source to use
if no Method is provided; returns None if the data is not available.
Functio... |
def thermal_conductivity_Magomedov(T, P, ws, CASRNs, k_w=None):
r'''Calculate the thermal conductivity of an aqueous mixture of
electrolytes using the form proposed by Magomedov [1]_.
Parameters are loaded by the function as needed. Function will fail if an
electrolyte is not in the database.
.. ma... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.