Standard absolute entropy, S○298, values from volume or density.: 1.: Inorganic materials
Standard absolute entropy, S○298, values from volume or density.: 1.: Inorganic materials
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DOI：
10.1021/ic030219p
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发表时间：
2003-12-29
影响因子：
4.6
通讯作者：
Glasser, L
中科院分区：
文献类型：
--
作者：
Jenkins, HDB;Glasser, L
许多无机材料的标准绝对熵是未知的;这妨碍了对它们的热力学稳定性的充分理解。这里示出的是，公式单位体积V-m可以用于通过熵与摩尔体积之间的简单线性相关性来对不同化学计量比的无机材料（包括矿物）的标准熵S度（298）值进行一般估计。可以从许多可能的来源获得，或者可替代地，密度ρ可以用作数据源。该方法也可以扩展到估计熵的假设材料。回归线接近原点，公式如下：对于无机离子盐，S度（298）/J K-1 mol（-1）= 1360（V-m/nm（3）公式单位（-1））+ 15或= 2.258 [M/（rho/g cm（-3））] + 15。对于离子水合物，S度（298）/J K-1 mol（-1）= 1579（V-m/nm（3）式单元（-1））+ 6或= 2.621（M/（p/g cm（-3））] + 6。对于矿物，S度（298）/J K-1 mol（-1）= 1262（V-m/nm（3）公式单位（-1））+ 13或= 2.095 [M/（rho/g cm（-3））] + 13。再加上我们公布的程序，通过晶格能与其他热力学性质的体积，这里报告的相关性补充了我们的发展预测方法的热力学，并最终允许吉布斯能数据的估计。我们的程序简单，强大，可靠，可供专家和非专家使用。
Standard absolute entropies of many inorganic materials are unknown; this precludes a full understanding of their thermodynamic stabilities. It is shown here that formula unit volume, V-m, can be employed for the general estimation of standard entropy, Sdegrees(298), values for inorganic materials of varying stoichiometry (including minerals), through a simple linear correlation between entropy and molar volume. V, can be obtained from a number of possible sources, or alternatively density, rho, may be used as the source of data. The approach can also be extended to estimate entropies for hypothesized materials. The regression lines pass close to the origin, with the following formulas: For inorganic ionic salts, Sdegrees(298)/J K-1 mol(-1) = 1360 (V-m/nm(3) formula unit(-1)) + 15 or = 2.258 [M/(rho/g cm(-3))] + 15. For ionic hydrates, Sdegrees(298)/J K-1 mol(-1) = 1579 (V-m/nm(3) formula unit(-1)) + 6 or = 2.621 (M/(p/g cm(-3))] + 6. For minerals, Sdegrees(298)/J K-1 mol(-1) = 1262 (V-m/nm(3) formula unit(-1)) + 13 or = 2.095 [M/(rho/g cm(-3))] + 13. Coupled with our published procedures, which relate volume to other thermodynamic properties via lattice energy, the correlation reported here complements our development of a predictive approach to thermodynamics and ultimately permits the estimation of Gibbs energy data. Our procedures are simple, robust, and reliable and can be used by specialists and nonspecialists alike.