Estimation of thermodynamic properties of organic compounds:
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| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
New York
Acad. Pr.
1958
|
| Series: | Physical chemistry
6 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Später u.d.T.: Janz, George J.: Thermodynamic properties of organic compounds |
| Physical Description: | IX, 211 S. |
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MARC
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| 245 | 1 | 0 | |a Estimation of thermodynamic properties of organic compounds |
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| 500 | |a Später u.d.T.: Janz, George J.: Thermodynamic properties of organic compounds | ||
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Record in the Search Index
| _version_ | 1804123654936592385 |
|---|---|
| adam_text | ESTIMATION OF
THERMODYNAMIC
PROPERTIES
OF ORGANIC COMPOUNDS
By
GEORGE J JANZ
Department of Chemistry
Rensselaer Polytechnic Institute
Troy, New York
ACADEMIC PRESS INC • PUBLISHERS • NEW YORK
Contents
Preface v
PART I
*
METHODSOFESTIMATION
CHAPTER 1 The Free Energy Change in a Chemical Reaction 3
1 Chemical Thermodynamics in Research 3
2 Standard Free Energy Change 4
3 Modified van t Hoff Isochore 5
4 Statistical Thermodynamic Functions 6
5 Combined Thermodynamic Functions 7
6 Free Energy Change and Equilibrium Conversions 7
7 Effect of Pressure 9
8 Estimation of Thermodynamic Properties 11
CHAPTER 2 Thermodynamic Properties of Simple Polyatomic Systems by
Statistical Thermodynamic Methods 13
1 Introduction 13
2 Molecular Energy of an Ideal Gas 13
3 Partition Function and Thermodynamic Properties 15
4 Rigid Rotator-Simple Vibrator 17
5 Calculation of Statistical Thermodynamic Functions 19
6 Internal Rotation 26
CHAPTER 3 Thermodynamic Properties of Long Chain Hydrocarbons 3 5
1 Introduction 35
2 Construction of the Correlations 36
3 Calculation of Thermodynamic Properties 39
4 Branch Chain Hydrocarbons 44
5 Unsaturated Hydrocarbons 44
6 The Steric Factor 45
7 Random Kinking and Ball-Like Molecules 45
CHAPTER 4 The Method of Structural Similarity 50
1 Introduction 50
2 • Construction of the Correlation 50
3 Paraffins 50
4 Unsaturated Hydrocarbons 51
5 Cyclic Hydrocarbons 51
6 Organic Compounds Containing Oxygen 53
7 Nitrogen, Halogen, and Sulfur-Containing Organic Compounds 54
8 Entropy and Free Energy Regularities 55
VII
VIII CONTENTS
CHAPTER 5 The Methods of Group Contributions 58
1 Introduction 58
2 Methods 58
3 Construction of the Correlations 60
4 Calculation of Thermodynamic Properties 68
5 Nonhydrocarbon Groups 75
CHAPTER 6 The Method of Group Equations 76
1 Introduction 76
2 Symmetry Number 76
3 Internal Rotation 78
4 Calculation of Thermodynamic Properties 80
5 Extension of Thermodynamic Values from the Aliphatic to the
Aromatic Series 85
CHAPTER 7 Heat of Formation and Heat Capacity 89
1 Introduction 89
2 Heat of Formation 89
3 Bond Energies and Binding Energies 89
4 Heat of Formation from Group Increments 93
5 Gaseous Free Radicals and Ions 96
6 Heat of Combustion by Group Increments 98
7 Heat of Vaporization 103
8 Heat Capacity 109
9 Method of Generalized Vibrational Assignments 109
10 Temperature Dependence of Heat Capacity 113
CHAPTER 8 Applications of the Thermodynamic Method 115
1 Introduction 115
2 Comparison of Comprehensive Estimation Methods 115
3 Hydrogenation of Benzene 119
4 The Thermal Dimerization of Butadiene 122
5 Thermodynamic or Kinetic Control 125
6 Ring Closure 127
7 Cyclic Additions 130
8 Other Applications 132
i
PART II
NUMERICALDATA
TABLE 1 Bond Energies _ 137
TABLE 2 Atomic Covalent Radii and Bond Angles 138
TABLE 3 A Six-Place Table of the Einstein Functions 139
TABLE 4 Restricted Internal Rotational Free Energy (-F/T) Contributions 155
TABLE 5 Free Energy Increase from Free Rotation ( F — Ff)jT 156
TABLE 6 Restricted Internal Rotational Entropy Contribution (Sr ) 157
TABLE 7 Entropy Decrease from Free Rotation (S/ — S 158
TABLE 8 Restricted Internal Rotational Heat Content Contribution (H[ ~
Ha)/T 159
CONTENTS IX
TABLE 9 Restricted Internal Rotational Heat Capacity Contribution (Cp ° ) 160
TABLE 10 Potential Barriers Hindering Internal Rotation 161
TABLE 11 Additive Increments in Free Energy Function, -(F ° -H0 ° )/T, of
Normal Paraffins 162
TABLE 12 Additive Increments in Heat Content, (H ° — H a ° )jT, of Normal
Paraffins 162
TABLE 13 Additive Increments in Heat Capacity, C p ° , of Normal Paraffins 163
TABLE 14 Thermodynamic Properties of Normal Heptane 163
TABLE 15 The [CH2] Increment for Normal Paraffins 164
TABLE 16 Additional Increments Extending the Infinite Chain Method to
Branch Chain Paraffins ; 164
TABLE 17 Parent Group Properties 165
TABLE 18 Contributions of Primary CH, Substitution 165
TABLE 19 Secondary Methyl Substitutions 166
• TABLE 20 Multiple Bond Contributions 166
TABLE 21 Nonhydrocarbon Group Contributions Replacing [CH3] Group 167
, TABLE 22 (H° — H0°) Increments for Hydrocarbon Groups 168
TABLE 23 AH/0 Increments for Hydrocarbon Groups 169
TABLE 24 ( F ° -H0 ° ) Increments for Hydrocarbon Groups 170
f TABLE 25 AFf° Increments for Hydrocarbon Groups 171
• TABLE 26 AFf and AHf Increments for Nonhydrocarbon Groups 172
: TABLE 27 Vibrational Group Contributions to Heat Content 173
TABLE 28 Characteristic Internal Rotational Contributions to Heat Content 174
TABLE 29 Vibrational Group Contributions to Heat Capacity 175
i TABLE 30 Characteristic Internal Rotational Contributions to Heat Capacity 176
• TABLE 31 Group Contributions to AS/ ° and AHf ° 177
! TABLE 32 Conjugation and Adjacency Contributions to ASf° and AHf° 1 7 8
TABLE 33 Vibrational Group Contributions to (S/r - S/29g) 179
TABLE 34 Characteristic Internal Rotational Contributions to (S//-— S/298) 180
TABLE 35 Vibrational Group Contributions to (H°T — H/29S) 181
TABLE 36 Characteristic Internal Rotational Contributions to (/iji—///29b) 182
TABLE 37 AFf Increments for Hydrocarbon Groups 183
i TABLE 38 AFj ° Corrections for Ring Formation and Branching Effects 184
I, TABLE 39 AF/ ° Increments for Nonhydrocarbon Groups 185
TABLE 40 AFf° Parameters for Some Simple Organic and Inorganic Compounds 187
TABLE 41 Group Increments for Radicals 187
|1 TABLE 42 AHGroup Increments for Ions 187
l TABLE 43 Empirical Equations for Heat of Combustion 188
si TABLE 44 Structural Correlations for Calculation of Heat of Combustion 189
ij TABLE 45 Atomic and Structural Parachor Contributions 192
TABLE 46k Generalized Bonding Frequencies and Constants to evaluate Einstein
Functions, (Cp°)i = + biT + ctT2 192
f TABLE 47 Contribution of Generalized Bond Vibrational Frequencies to Heat
Capacity 193
TABLE 48 Heat Capacity Solutions to Einstein Functions 194
Author Index 201
Subject Index 204
i
|
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| illustrated | Not Illustrated |
| indexdate | 2024-07-09T17:33:13Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006124356 |
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| owner_facet | DE-19 DE-BY-UBM DE-91 DE-BY-TUM DE-83 |
| physical | IX, 211 S. |
| psigel | TUB-nveb |
| publishDate | 1958 |
| publishDateSearch | 1958 |
| publishDateSort | 1958 |
| publisher | Acad. Pr. |
| record_format | marc |
| series | Physical chemistry |
| series2 | Physical chemistry |
| spelling | Janz, George J. Verfasser aut Estimation of thermodynamic properties of organic compounds New York Acad. Pr. 1958 IX, 211 S. txt rdacontent n rdamedia nc rdacarrier Physical chemistry 6 Später u.d.T.: Janz, George J.: Thermodynamic properties of organic compounds Bindingsenergie gtt Chemische reacties gtt Structuur-activiteit-relatie gtt Thermodynamische eigenschappen gtt Vrije energie gtt Organic compounds Thermodynamics Physical chemistry 6 (DE-604)BV001888852 6 HEBIS Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006124356&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Janz, George J. Estimation of thermodynamic properties of organic compounds Physical chemistry Bindingsenergie gtt Chemische reacties gtt Structuur-activiteit-relatie gtt Thermodynamische eigenschappen gtt Vrije energie gtt Organic compounds Thermodynamics |
| title | Estimation of thermodynamic properties of organic compounds |
| title_auth | Estimation of thermodynamic properties of organic compounds |
| title_exact_search | Estimation of thermodynamic properties of organic compounds |
| title_full | Estimation of thermodynamic properties of organic compounds |
| title_fullStr | Estimation of thermodynamic properties of organic compounds |
| title_full_unstemmed | Estimation of thermodynamic properties of organic compounds |
| title_short | Estimation of thermodynamic properties of organic compounds |
| title_sort | estimation of thermodynamic properties of organic compounds |
| topic | Bindingsenergie gtt Chemische reacties gtt Structuur-activiteit-relatie gtt Thermodynamische eigenschappen gtt Vrije energie gtt Organic compounds Thermodynamics |
| topic_facet | Bindingsenergie Chemische reacties Structuur-activiteit-relatie Thermodynamische eigenschappen Vrije energie Organic compounds Thermodynamics |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006124356&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV001888852 |
| work_keys_str_mv | AT janzgeorgej estimationofthermodynamicpropertiesoforganiccompounds |