Butyl Acetate

Molecular Structure

Molecular Details

Molecular Formula	CH₃COO(CH₂)₃CH₃
Molecular Weight	116.16 g/mol
State	Liquid at standard conditions

Olefinverbund Integration

Chemistry & Engineering

Reaction Equation	Esterification
Thermodynamics	Equilibrium limited
Catalyst System	Sulfuric acid or Resin
Reactor Class	Reactive distillation column
Process Considerations	Fruity smell; widely used solvent.

Extraterrestrial Production Pattern

1. Acetic acid + n-butanol → n-butyl acetate + H₂O
2. Acid catalyst and reactive distillation
3. Water removal to drive equilibrium
4. Distillation for purification

Applications

• Lacquer and coating solvent
• Nail polish
• Printing inks
• Flavor and fragrance

Reaction Diagram

Overall Reaction: C4H9OH + CH3COOH -> CH3COOC4H9 + H2O

Unit Operations

Process steps following chemical engineering unit operation principles:

Step	Operation	Description
1	Reactant Mixing	Mix n-butanol and acetic acid with catalyst
2	Esterification	H₂SO₄ or ion-exchange catalyst at 100-120°C
3	Water Removal	Azeotropic distillation to remove water
4	Neutralization	Wash with NaHCO₃ to remove acid
5	Distillation	Distill to >99% butyl acetate
6	Drying	Remove residual water with molecular sieves

S88 Batch Control Model

This module follows the ISA-88 (S88) batch control standard. Below is a simplified BatchML schema for educational purposes:

<?xml version="1.0" encoding="UTF-8"?>
<!-- ISA-88 Batch Control Model for Butyl Acetate -->
<!-- Educational schema - simplified for demonstration -->
<BatchML xmlns="http://www.wbf.org/xml/B2MML-V0600">
  
  <ProcessCell ID="BUTYL_ACETATE_PLANT_CELL">
    <Description>Process cell for Butyl Acetate production</Description>
    
    <Unit ID="BUTYL_ACETATE_PLANT">
      <Description>Main synthesis unit</Description>
      
      <!-- Equipment Modules -->
      <EquipmentModule ID="MIXER">
        <Description>Mixer</Description>
      </EquipmentModule>
      <EquipmentModule ID="REACTOR">
        <Description>Reactor</Description>
      </EquipmentModule>
      <EquipmentModule ID="AZEOTROPE_COLUMN">
        <Description>Azeotrope Column</Description>
      </EquipmentModule>
      <EquipmentModule ID="WASH_VESSEL">
        <Description>Wash Vessel</Description>
      </EquipmentModule>
      <EquipmentModule ID="PRODUCT_COLUMN">
        <Description>Product Column</Description>
      </EquipmentModule>
      <EquipmentModule ID="DRYER">
        <Description>Dryer</Description>
      </EquipmentModule>
    </Unit>
  </ProcessCell>
  
  <MasterRecipe ID="BUTYL_ACETATE_PLANT_RECIPE">
    <Description>Master recipe for Butyl Acetate</Description>
    <ProductID>BUTYL_ACETATE</ProductID>
    
    <UnitProcedure ID="BUTYL_ACETATE_PLANT_UP">
      <Description>Unit procedure for synthesis</Description>
      
      <Operation ID="OP_01">
        <Description>Operation 1</Description>
        <Phase ID="MIX">
          <Description>Mix phase</Description>
          <PhaseLogic>
            <Step ID="STEP_1"><Action>Initialize</Action></Step>
            <Step ID="STEP_2"><Action>Execute</Action></Step>
            <Step ID="STEP_3"><Action>Complete</Action></Step>
          </PhaseLogic>
        </Phase>
      </Operation>
      
      <Operation ID="OP_02">
        <Description>Operation 2</Description>
        <Phase ID="ESTERIFY">
          <Description>Esterify phase</Description>
          <PhaseLogic>
            <Step ID="STEP_1"><Action>Initialize</Action></Step>
            <Step ID="STEP_2"><Action>Execute</Action></Step>
            <Step ID="STEP_3"><Action>Complete</Action></Step>
          </PhaseLogic>
        </Phase>
      </Operation>
      
      <Operation ID="OP_03">
        <Description>Operation 3</Description>
        <Phase ID="REMOVE_H2O">
          <Description>Remove H2O phase</Description>
          <PhaseLogic>
            <Step ID="STEP_1"><Action>Initialize</Action></Step>
            <Step ID="STEP_2"><Action>Execute</Action></Step>
            <Step ID="STEP_3"><Action>Complete</Action></Step>
          </PhaseLogic>
        </Phase>
      </Operation>
      
      <Operation ID="OP_04">
        <Description>Operation 4</Description>
        <Phase ID="NEUTRALIZE">
          <Description>Neutralize phase</Description>
          <PhaseLogic>
            <Step ID="STEP_1"><Action>Initialize</Action></Step>
            <Step ID="STEP_2"><Action>Execute</Action></Step>
            <Step ID="STEP_3"><Action>Complete</Action></Step>
          </PhaseLogic>
        </Phase>
      </Operation>
      
      <Operation ID="OP_05">
        <Description>Operation 5</Description>
        <Phase ID="DISTILL">
          <Description>Distill phase</Description>
          <PhaseLogic>
            <Step ID="STEP_1"><Action>Initialize</Action></Step>
            <Step ID="STEP_2"><Action>Execute</Action></Step>
            <Step ID="STEP_3"><Action>Complete</Action></Step>
          </PhaseLogic>
        </Phase>
      </Operation>
      
      <Operation ID="OP_06">
        <Description>Operation 6</Description>
        <Phase ID="DRY">
          <Description>Dry phase</Description>
          <PhaseLogic>
            <Step ID="STEP_1"><Action>Initialize</Action></Step>
            <Step ID="STEP_2"><Action>Execute</Action></Step>
            <Step ID="STEP_3"><Action>Complete</Action></Step>
          </PhaseLogic>
        </Phase>
      </Operation>
    </UnitProcedure>
  </MasterRecipe>
  
</BatchML>

**Key S88 Concepts:**
- **Process Cell**: The physical grouping containing all equipment for this process
- **Unit**: The major equipment that performs the synthesis
- **Equipment Modules**: Individual pieces of equipment (reactors, columns, etc.)
- **Unit Procedure**: The sequence of operations to produce the product
- **Phases**: The lowest level of procedural control (e.g., REACT, SEPARATE, PURIFY)

Key S88 Concepts:
• Process Cell: Physical grouping containing all equipment
• Unit: Major equipment performing synthesis
• Equipment Modules: Individual pieces (reactors, columns, etc.)
• Phases: Lowest level of procedural control (REACT, SEPARATE, etc.)

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This Synthesis Module is part of the 100chemicals Olefinverbund — an integrated chemical production network designed for extraterrestrial civilization on Moon and Mars.