Epichlorohydrin

Molecular Structure

Molecular Details

Molecular Formula	C₃H₅ClO
Molecular Weight	92.52 g/mol
State	Liquid at standard conditions

Olefinverbund Integration

Chemistry & Engineering

Reaction Equation	Allyl Chloride route or Glycerol-to-Epiclorohydrin (GTE)
Thermodynamics	Exothermic steps
Catalyst System	Carboxylic acid for GTE
Reactor Class	Chlorination reactor
Process Considerations	GTE route (reverse of historic) possible if glycerol is abundant.

Extraterrestrial Production Pattern

1. Propylene chlorination → allyl chloride
2. Allyl chloride + HOCl → dichlorohydrin
3. Dehydrochlorination with base → epichlorohydrin
4. Alternative: glycerol + HCl (bio-based route)

Applications

• Epoxy resin production
• Synthetic glycerol
• Water treatment chemicals
• Ion exchange resins

Reaction Diagram

Overall Reaction: CH2=CHCH2Cl + HOCl -> ClCH2CH(OH)CH2Cl -> C3H5ClO

Unit Operations

Process steps following chemical engineering unit operation principles:

Step	Operation	Description
1	Allyl Chloride Production	Chlorinate propylene at 500°C
2	Chlorohydrination	React allyl chloride with HOCl
3	Dehydrochlorination	Ca(OH)₂ treatment to form epoxide ring
4	Phase Separation	Separate organic from aqueous phase
5	Distillation	Distill to >99% epichlorohydrin
6	Waste Treatment	Treat chlorinated byproduct streams

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 Epichlorohydrin -->
<!-- Educational schema - simplified for demonstration -->
<BatchML xmlns="http://www.wbf.org/xml/B2MML-V0600">
  
  <ProcessCell ID="EPICHLOROHYDRIN_PLANT_CELL">
    <Description>Process cell for Epichlorohydrin production</Description>
    
    <Unit ID="EPICHLOROHYDRIN_PLANT">
      <Description>Main synthesis unit</Description>
      
      <!-- Equipment Modules -->
      <EquipmentModule ID="CHLORINATOR">
        <Description>Chlorinator</Description>
      </EquipmentModule>
      <EquipmentModule ID="CHLOROHYDRINATOR">
        <Description>Chlorohydrinator</Description>
      </EquipmentModule>
      <EquipmentModule ID="LIME_REACTOR">
        <Description>Lime Reactor</Description>
      </EquipmentModule>
      <EquipmentModule ID="DECANTER">
        <Description>Decanter</Description>
      </EquipmentModule>
      <EquipmentModule ID="COLUMN">
        <Description>Column</Description>
      </EquipmentModule>
      <EquipmentModule ID="WASTE_TREATMENT">
        <Description>Waste Treatment</Description>
      </EquipmentModule>
    </Unit>
  </ProcessCell>
  
  <MasterRecipe ID="EPICHLOROHYDRIN_PLANT_RECIPE">
    <Description>Master recipe for Epichlorohydrin</Description>
    <ProductID>EPICHLOROHYDRIN</ProductID>
    
    <UnitProcedure ID="EPICHLOROHYDRIN_PLANT_UP">
      <Description>Unit procedure for synthesis</Description>
      
      <Operation ID="OP_01">
        <Description>Operation 1</Description>
        <Phase ID="CHLORINATE">
          <Description>Chlorinate 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="CHLOROHYDRINATE">
          <Description>Chlorohydrinate 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="DEHYDROCHLOR">
          <Description>Dehydrochlor 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="SEPARATE">
          <Description>Separate 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="TREAT">
          <Description>Treat 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.