Enzymatic Synthesis of Butyl Butyrate: Kinetic and Thermodynamic Analysis

Deblina Sengupta's dataset from 2026 documents the intensified enzymatic synthesis of butyl butyrate, a prospective aviation biofuel. It includes kinetic and thermodynamic analysis data, such as optimal reaction conditions (44.0°C, 5.6h) and parameters from Bayesian MCMC modeling. The dataset is shared under a CC-BY-4.0 license on figshare.

Use Cases

• Calibrating kinetic models based on pseudo-second-order behavior and Langmuir-Hinshelwood parameters.
• Comparing classical and Bayesian MCMC parameter estimation methods for biocatalytic systems.
• Assessing green chemistry metrics for solvent mass tradeoffs and catalyst reusability.
• Analyzing thermodynamic spontaneity and endothermicity of the synthesis process.

Strengths

• Includes specific optimal reaction parameters: temperature of 44.0°C, catalyst loading of 0.265 g, and reaction time of 5.6 hours.
• Kinetic analysis provides concrete R² values (e.g., 0.9147, 0.7726) and a Langmuir-Hinshelwood rate constant (klh = 143.6624 mol·m⁻²·hr⁻¹).
• Dataset is associated with multiple characterization methods (BET, XRD, FT-IR) confirming material properties and reaction mechanisms.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale modeling.
• The dataset is small (4.1 MB), potentially limiting the volume of raw experimental data.

Provenance

Source

Deblina Sengupta via figshare.

Collection Method

Experimental optimization via Central Composite Design, integrated with Bayesian MCMC modeling.

Freshness

Last updated 2026-06-02 17:28:13; freshness should be verified.