Decomposition of carbon steel via corrosion process has caused a serious damage to several organisations worldwide. Despite efforts put in place to curb this menace by scientists, havoc caused by corrosion of metal still remain. Therefore, in a way to find effective corrosion inhibitor, (Z)-N'-(1-phenylethylidene) benzohydrazide derivatives was optimised using density functional theory and the obtained molecular descriptors correlated well with the experimental percentage inhibition efficiency. Also, the developed quantitative structure-activity relationship study (QSAR) model revealed that dipole moment impeccably define anti-corrosion properties of (Z)-N'-(1-phenylethylidene) benzohydrazide Derivatives.