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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