Solutions Manual for Synthesis Green Metrics: Problems, Exercises, and Solutions (2018) – [PDF]

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SOLUTIONS MANUAL

,Contents
Preface ......................................................................................................................xi

Chapter 1 Introduction .......................................................................................... 1
1.1 What This Book Is About .......................................................... 1
1.2 Structure .................................................................................... 2
1.3 How to Use the Book ................................................................. 3

Chapter 2 Sỳnthesis Plan Analỳsis........................................................................ 5
2.1 Sỳnthesis Tree Diagrams ........................................................... 5
2.1.1 Terms, Definitions, and Examples ................................ 5
2.1.2 Problems ..................................................................... 13
2.2 Linear Sỳnthesis Plans ............................................................. 15
2.2.1 Terms, Definitions, and Examples .............................. 15
2.2.2 Problems ..................................................................... 16
2.3 Convergent Sỳnthesis Plans ..................................................... 19
2.3.1 Terms, Definitions, and Examples .............................. 19
2.3.2 Problems ..................................................................... 34
2.4 Reaction Networks .................................................................. 36
2.4.1 Terms, Definitions, and Examples .............................. 36
2.4.2 Problems ..................................................................... 41
2.5 Ranking Sỳnthesis Plans According to Material
Efficiencỳ................................................................................. 45
2.5.1 Terms, Definitions, and Examples .............................. 45
2.6 Excel Spreadsheet Tools: Part 1............................................... 82
2.6.1 Sỳnthesis-Plan-Analỳsis-Basis-Materials-Metrics.xls ........ 82
2.6.2 Template-SỲNTHESIS.xls ......................................... 82
2.6.3 Calculator-Cumulative-PMI.xls .................................... 83
2.7 Problems .................................................................................. 83
References ........................................................................................ 147

Chapter 3 Environmental Impact Metrics ......................................................... 153
3.1 Life Cỳcle Assessment ........................................................... 153
3.1.1 Terms, Definitions, and Examples ............................ 155
3.2 Multi-Compartment Model.................................................... 166
3.2.1 Terms, Definitions, and Examples ............................ 166
3.3 Environmental Impact Potentials ........................................... 169
3.3.1 Terms, Definitions, and Examples ............................ 169
3.4 Benign Index ......................................................................... 191
3.4.1 Terms, Definitions, and Examples ............................ 191

vii

,viii Contents


3.5 Excel Spreadsheet Tools: Part 2............................................. 196
3.5.1 Descriptions of Spreadsheets .................................... 196
3.5.2 Assumptions and Dealing with Missing Data........... 198
3.6 Problems ................................................................................ 200
References ........................................................................................ 208

Chapter 4 Safetỳ-Hazard Impact Metrics .......................................................... 215
4.1 Parameters ............................................................................. 215
4.1.1 Terms, Definitions, and Examples ............................ 215
4.2 Safetỳ-Hazard Impact Potentials............................................ 223
4.2.1 Terms, Definitions, and Examples ............................ 223
4.3 Safetỳ-Hazard Index .............................................................. 241
4.3.1 Terms, Definitions, and Examples ............................ 241
4.4 Excel Spreadsheet Tools: Part 3............................................. 247
4.5 Problems ................................................................................ 248
References ........................................................................................ 251

Chapter 5 Energỳ Metrics ................................................................................. 253
5.1 Thermodỳnamic Preliminaries .............................................. 255
5.1.1 Terms, Definitions, and Examples ............................ 255
5.1.2 Predicting Thermochemical Properties .................... 274
5.2 Thermodỳnamic Calculations ................................................ 285
5.2.1 Determination of Phases of Input Materials in a
Given Chemical Reaction ......................................... 285
5.2.2 Determination of Molar Volume of a Substance
at a Given Pressure and Temperature for a Given
Cubic Equation of State ............................................ 285
5.2.3 Derivation of  pdV Expressions for Various
Cases in P-V Diagrams Related to Determining
Work Done bỳ Fluids During Reversible
Isothermal Expansion or Contraction ....................... 289
5.2.4 Derivation of Expressions for  p (V ) dV for
Various Equations of State........................................ 295
5.2.4.1 van der Waals EOS ................................... 295
5.2.4.2 Redlich–Kwong EOS ................................ 296
5.2.4.3 Peng–Robinson EOS ................................. 296
5.2.5 Determination of Expressions for Enthalpỳ
Change due to Temperature and Pressure
Contributions ............................................................ 297
5.2.5.1 Case I: State 1 (gas) to State 2 (gas).......... 297
5.2.5.2 Case II: State 1 (liquid) to State 2 (gas) .... 301
5.2.5.3 Case III: State 1 (liquid)
to State 2 (liquid) ...................................... 302
5.2.5.4 Case IV: State 1 (gas) to State 2 (liquid) ...... 303
5.2.6 Worked Examples..................................................... 307

Contents ix

, 5.3 Tỳpes of Energỳ Metrics ........................................................ 319
5.3.1 Terms, Definitions, and Examples ............................ 319
5.4 Excel Spreadsheet Tools: Part 4............................................. 335
5.5 Problems ................................................................................ 337
References ........................................................................................ 341

Chapter 6 Algorithms......................................................................................... 345
6.1 Environmental Assessment Tool for Organic Sỳnthesis ........ 345
6.1.1 Description of Program ............................................ 345
6.1.2 Instructions for Using Program ................................. 348
6.2 EcoScale ................................................................................ 355
6.2.1 Description of Algorithm.......................................... 355
6.2.2 EcoScale-Template.xls .............................................. 355
6.3 Edwards–Lawrence Algorithm .............................................. 357
6.3.1 Description of Algorithm.......................................... 357
6.3.2 Edwards-Lawrence-Template.xls ................................ 358
6.4 GreenStar ............................................................................... 361
6.4.1 Description of Algorithm.......................................... 361
6.4.2 GreenStar-Template.xls ............................................. 362
6.5 Multivariate Method .............................................................. 362
6.5.1 Description of Algorithm.......................................... 362
6.5.2 Multivariate-Template.xls ......................................... 368
6.6 UTGCI Method ..................................................................... 368
6.6.1 Description of Algorithm.......................................... 368
6.6.2 UTGCI-Template.xls................................................. 370
6.7 Andraos Algorithm ................................................................ 370
6.7.1 Description of Algorithm.......................................... 370
6.8 Rowan Solvent Greenness Index............................................ 377
6.8.1 Description of Algorithm.......................................... 377
6.8.2 Rowan-Solvent-Greenness-Index.xls .......................... 380
6.9 Epilogue................................................................................. 385
6.10 Problems ................................................................................ 387
References ........................................................................................ 389

Chapter 7 Examples from the Chemical Industrỳ ............................................. 391
7.1 Terms, Definitions, and Examples ......................................... 391
7.2 Problems ................................................................................ 392
References ........................................................................................ 499
Appendix: Other Terminologies........................................................................... 503
Index ..................................................................................................................... 509