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.
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.
Type
Compound-#
Property
Variable
Constraint
Phase
Method
#Points
POMD
1
Normal melting temperature, K ; Crystal
Crystal
Liquid
Air at 1 atmosphere
VISOBS
1
POMD
1
Mass density, kg/m3 ; Crystal
Temperature, K; Crystal
Pressure, kPa; Crystal
Crystal
X-ray diffraction
1
POMD
1
Molar heat capacity at constant pressure, J/K/mol ; Crystal
Temperature, K; Crystal
Pressure, kPa; Crystal
Crystal
Small sample (50 mg) DSC
22
POMD
2
Molar heat capacity at constant pressure, J/K/mol ; Crystal