Thermophysical Properties Division, National Institute of Standards and Technology, 325 Broadway, Mailcode 838.00, Boulder, Colorado 80305-3337, USA.
J Chem Inf Model. 2009 Dec;49(12):2883-96. doi: 10.1021/ci900340k.
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and thermodynamic equilibrium constants. Details of key considerations in the critical evaluation of enthalpies of formation and of standard entropies for organic compounds are discussed in relation to their application in the calculation of reaction properties. Extensions to the class structure of the program are described that allow close linkage between the derived reaction properties and the underlying pure-component properties. Derivation of pure-component enthalpies of formation and of standard entropies through the use of directly measured reaction properties (enthalpies of reaction and equilibrium constants) is described. Directions for future enhancements are outlined.
ThermoData Engine (TDE) 是动态数据评估概念的首次全面软件实现，最近在本刊上有所报道。本文描述了该概念首次应用于化学反应热力学性质评估。评估的反应性质包括焓、熵、吉布斯自由能和热力学平衡常数。讨论了在形成焓和有机化合物标准熵的临界评估中关键考虑因素的细节，以及它们在反应性质计算中的应用。本文还介绍了程序类结构的扩展，允许衍生的反应性质与基础纯组分性质之间的紧密联系。通过使用直接测量的反应性质（反应焓和平衡常数）来推导纯组分生成焓和标准熵的方法也进行了描述。概述了未来增强的方向。
