The Joining of Measurement and Prediction: The Enthalpy of Formation of 1,4-Cubanedicarboxylic Acid

详细信息    查看全文

• 作者：Maria Victoria Roux ; Gloria Marti虂n-Valcarcel ; Rafael Notario ; Sandeep Kini ; James S. Chickos ; Joel F. Liebman
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2011
• 出版时间：April 14, 2011
• 年：2011
• 卷：56
• 期：4
• 页码：1220-1228
• 全文大小：848K
• 年卷期：v.56,no.4(April 14, 2011)
• ISSN：1520-5134

文摘

This study is a multidisciplinary contribution to the thermochemistry of 1,4-cubanedicarboxylic acid (pentacyclo[4.2.0.0^2,5.0^3,8.0^4,7]octane-1,4-dicarboxylic acid). An isoperibolic static microbomb calorimeter was used to determine the enthalpy of formation in the condensed phase at T = 298.15 K as 螖b>fb>Hb class="stack">mb>^掳(cr) = (鈭?55.9 卤 11.7) kJ路mol^鈭?. The enthalpy of sublimation was obtained by combining the vaporization enthalpy evaluated by correlation-gas chromatography and the fusion enthalpy measured by differential scanning calorimetry and adjusted to T = 298.15 K, which afforded the value 螖b>subb>Hb>mb>(298.15 K) = (126.5 卤 9.0) kJ路mol^鈭?. Combination of these two enthalpies gave 螖b>fb>Hb class="stack">mb>^掳(g, 298.15 K) = (鈭?29.4 卤 14.8) kJ路mol^鈭?. Additionally the enthalpy of sublimation of 1-adamantanecarboxylic acid (tricyclo[3.3.1.1^3,7]decane-1-carboxylic acid) was determined as 螖b>subb>Hb>mb>(298.15 K) = (98.7 卤 4.5) kJ路mol^鈭?. By means of theoretical calculations using isodesmic reactions, the enthalpy of formation of 2,6-cuneanedicarboxylic acid (pentacyclo[3.3.0.0^2,4.0^3,7.0^6,8]octane-2,6-dicarboxylic acid) was calculated. Strain energies of cubane and cuneane dicarboxylic acids were also calculated.