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 P2(1)/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 (C-p,C-m) of myclobutanil was determined by a continuous C-p mode of micro-calorimeter and theoretical calculation, and the C-p,C-m of myclobutanil was 362.78 J.K-1.mol(-1) at T = 298.15 K. (C) 2016 Elsevier Ltd.