polykin.properties.vaporization_enthalpy

DHVL_Kistiakowsky_Vetere

DHVL_Kistiakowsky_Vetere(
    Tb: float,
    M: float | None = None,
    kind: Literal[
        "any",
        "acid_alcohol",
        "ester",
        "hydrocarbon",
        "polar",
    ] = "any",
) -> float

Calculate the enthalpy of vaporization of a pure compound at the normal boiling point, using Vetere's modification of the Kistiakowsky method.

\[ \Delta H_{vb} = T_b \Delta S_{vb}(T_b, M, kind) \]

where \(T_b\) is the normal boiling point temperature, \(M\) is the molar mass, and \(\Delta S_{vb}(...)\) is the entropy of vaporization, given by one of five empirical correlations depending on the kind of compound (see Parameter description).

References

• RC Reid, JM Prausniz, and BE Poling. The properties of gases & liquids 4th edition, 1986, p. 231.

PARAMETER	DESCRIPTION
Tb	Normal boiling point temperature. Unit = K. TYPE: float
M	Molar mass. Must be provided except if kind='any'. Unit = kg/mol. TYPE: float | None DEFAULT: None
kind	Type of compound. 'any' corresponds ot the original correlation proposed by Kistiakowsky. TYPE: Literal['any', 'acid_alcohol', 'ester', 'hydrocarbon', 'polar'] DEFAULT: 'any'

RETURNS	DESCRIPTION
float	Vaporization enthalpy at the normal boiling point. Unit = J/mol.

See also

• DHVL_Pitzer: alternative method.
• DHVL_Vetere: alternative method.

Examples:

Estimate the vaporization enthalpy of butadiene at the normal boiling temperature.

>>> from polykin.properties.vaporization_enthalpy \
...      import DHVL_Kistiakowsky_Vetere
>>> DHVL = DHVL_Kistiakowsky_Vetere(Tb=268.6, M=54.1e-3, kind='hydrocarbon')
>>> print(f"{DHVL/1e3:.1f} kJ/mol")
22.4 kJ/mol

Source code in src/polykin/properties/vaporization_enthalpy.py

def DHVL_Kistiakowsky_Vetere(
        Tb: float,
        M: float | None = None,
        kind: Literal['any', 'acid_alcohol', 'ester',
                      'hydrocarbon', 'polar'] = 'any') -> float:
    r"""Calculate the enthalpy of vaporization of a pure compound at the normal
    boiling point, using Vetere's modification of the Kistiakowsky method.

    $$ \Delta H_{vb} = T_b \Delta S_{vb}(T_b, M, kind) $$

    where $T_b$ is the normal boiling point temperature, $M$ is the molar mass,
    and $\Delta S_{vb}(...)$ is the entropy of vaporization, given by one of
    five empirical correlations depending on the kind of compound (see
    Parameter description).

    **References**

    *   RC Reid, JM Prausniz, and BE Poling. The properties of gases & liquids
        4th edition, 1986, p. 231.

    Parameters
    ----------
    Tb : float
        Normal boiling point temperature. Unit = K.
    M : float | None
        Molar mass. Must be provided except if `kind='any'`. Unit = kg/mol.
    kind : Literal['any', 'acid_alcohol', 'ester', 'hydrocarbon', 'polar']
        Type of compound. `'any'` corresponds ot the original correlation
        proposed by Kistiakowsky.

    Returns
    -------
    float
        Vaporization enthalpy at the normal boiling point. Unit = J/mol.

    See also
    --------
    * [`DHVL_Pitzer`](DHVL_Pitzer.md): alternative method.
    * [`DHVL_Vetere`](DHVL_Vetere.md): alternative method.

    Examples
    --------
    Estimate the vaporization enthalpy of butadiene at the normal boiling
    temperature.
    >>> from polykin.properties.vaporization_enthalpy \
    ...      import DHVL_Kistiakowsky_Vetere
    >>> DHVL = DHVL_Kistiakowsky_Vetere(Tb=268.6, M=54.1e-3, kind='hydrocarbon')
    >>> print(f"{DHVL/1e3:.1f} kJ/mol")
    22.4 kJ/mol
    """

    if kind == 'any':
        DSvb = 30.6 + R*log(Tb)
        return DSvb*Tb

    if M is not None:
        M = M*1e3
    else:
        raise ValueError("`M` can't be `None` with selected compound kind.")

    if kind == 'hydrocarbon':
        DSvb = 58.20 + 13.7*log10(M) + 6.49/M*(Tb - (263*M)**0.581)**1.037
    elif kind == 'polar' or kind == 'ester':
        DSvb = 44.367 + 15.33 * \
            log10(Tb) + 0.39137*Tb/M + 4.330e-3/M*Tb**2 - 5.627e-6/M*Tb**3
        if kind == 'ester':
            DSvb *= 1.03
    elif kind == 'acid_alcohol':
        DSvb = 81.119 + 13.083 * \
            log10(Tb) - 25.769*Tb/M + 0.146528/M*Tb**2 - 2.1362e-4/M*Tb**3
    else:
        raise ValueError("Invalid compound `kind`.")

    return DSvb*Tb