采用TG-DTG-DSC测定司他夫定(STVD)在N2气和空气气氛中的热分解过程及其在热分解过程中不同阶段残留物的红外光谱,运用量子化学GAMESS软件计算STVD分子的键级,探讨了STVD的热分解机理.采用Ozawa方法计算STVD各阶段热分解反应动力学参数,采用Dakin方程推算了不同使用温度下STVD的预期寿命.结果表明,STVD的热分解过程是一个三阶段过程,起始热分解步骤是联接胸腺嘧啶环与五元环的C-N键的断裂.在N2气中,第一阶段热分解温度范围为139～173℃,失重21.2%,反应活化能Ea=168.9 kJ/mol,指前因子A=2.884×1019min-1;第二阶段热分解温度范围为173～313℃,失重56.2%,Ea=96.4 kJ/mol,A=2.884 ×10s min-1;第三阶段分解速率缓慢,至880℃仍有10.9%残重.在空气中,第一阶段热分解温度范围为139～166℃,失重19.1%,Ea=168.1 kJ/mol,A=2.188×1019min-1;第二阶段热分解温度范围为166～314℃,失重53.9%,Ea=154.9 kJ/mol,A=8.913×1013min-1;第三阶段热分解温度范围314～550℃,失重27%,Ea=116.9 kJ/mol,A=3.548×108 min-1.STVD在常温下具有较好的热稳定性.
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