Crystal structure and thermodynamic properties of myclobutanil

• Myclobutanil belongs to monoclinic system with space group P21/c.
• Its low melting point is mainly due to the weak hydrogen bonds and halogen bond.
• The Cp,m of myclobutanil was determined by calorimeter and theoretical calculation.
• The Cp,m of myclobutanil is 362.78 J·K−1·mol−1 at T = 298.15 K.

Myclobutanil is a high-efficiency, low toxicity and wide spectrum triazole fungicide. Its crystal structure was characterised by single-crystal X-ray diffraction, which belongs to monoclinic system with space group P21/c. The molecules are linked by weak hydrogen bonds and halogen bond to from a 3D structure. This is the main reason for its low melting point. The specific molar heat capacity (Cp,m) of myclobutanil was determined by a continuous Cp mode of micro-calorimeter and theoretical calculation, and the Cp,m of myclobutanil was 362.78 J·K−1·mol−1 at T = 298.15 K.

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