Significance of Theoretical Decomposition Enthalpies for Predicting Thermal Hazards

<div>Experimental decomposition enthalpies <svg height="12.5794pt" id="M87" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 60.1888 12.5794" width="60.1888pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z" id="g113-133"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="641" vert-adv-y="641"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,9.958,3.132)"><path d="M538 684C542 703 539 710 529 710C512 710 455 682 363 674L361 644H396C444 644 448 642 438 594L405 438C373 450 347 451 336 451C288 451 200 416 147 374C69 312 24 207 24 113C24 29 60 -12 94 -12C126 -12 156 4 196 30C231 53 296 100 346 166H348L328 81C311 10 325 -12 348 -12C380 -12 450 24 512 98L495 125C466 97 431 70 417 70C408 70 408 80 411 98L538 684ZM390 373L361 240C336 196 210 56 145 56C132 56 113 73 113 131C113 216 156 338 220 379C243 394 266 402 303 402C331 402 375 388 390 373Z" id="g50-101"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="564" vert-adv-y="564"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,15.608,0)"><path d="M828 650H570L564 622C646 614 650 609 634 524L604 366H253L281 524C296 608 308 615 382 622L388 650H132L126 622C211 615 214 609 198 524L121 122C106 42 102 35 23 28L17 0H276L282 28C196 35 191 40 206 122L243 324H597L559 123C544 42 537 35 452 28L446 0H710L716 28C632 35 628 43 643 122L719 524C735 610 741 615 822 622L828 650Z" id="g113-73"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="840" vert-adv-y="840"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,26.531,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z" id="g113-41"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="346" vert-adv-y="346"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,31.029,0)"><path d="M43 650V622C120 616 128 612 128 526V124C128 39 120 33 34 27V0H270C392 0 492 25 567 83C643 141 690 230 690 350C690 444 655 517 605 565C543 625 450 650 323 650H43ZM213 547C213 587 217 598 226 604C236 612 262 617 304 617C371 617 429 604 474 576C554 529 592 439 592 336C592 176 505 36 319 36C246 36 213 55 213 131V547Z" id="g121-66"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="735" vert-adv-y="735"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,40.584,0)"><path d="M409 504C401 567 396 607 392 642C354 654 312 665 266 665C137 665 60 583 60 487C60 374 161 325 225 290C300 250 355 215 355 141C355 68 311 21 235 21C131 21 86 122 71 183L41 176C48 128 61 42 68 21C78 16 93 8 118 0C142 -7 175 -15 216 -15C349 -15 438 69 438 174C438 287 344 333 265 374C186 414 138 449 138 522C138 576 172 631 249 631C336 631 363 562 380 499L409 504Z" id="g121-81"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="474" vert-adv-y="474"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,46.746,0)"><path d="M614 175C564 76 510 21 408 21C256 21 146 149 146 336C146 488 235 629 402 629C510 629 570 586 597 480L626 488C620 541 614 582 606 638C578 643 510 665 429 665C206 665 44 527 44 316C44 157 153 -15 402 -15C474 -15 558 5 586 11C604 45 629 119 643 165L614 175Z" id="g121-65"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="665" vert-adv-y="665"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,55.391,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z" id="g113-42"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="346" vert-adv-y="346"></glyph.data></g></svg> plotted against theoretical maximal values <svg height="14.8186pt" id="M88" style="vertical-align:-3.2911pt" version="1.1" viewbox="-0.0498162 -11.5275 31.6521 14.8186" width="31.6521pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z" id="g113-133"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="641" vert-adv-y="641"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,9.958,3.132)"><path d="M538 684C542 703 539 710 529 710C512 710 455 682 363 674L361 644H396C444 644 448 642 438 594L405 438C373 450 347 451 336 451C288 451 200 416 147 374C69 312 24 207 24 113C24 29 60 -12 94 -12C126 -12 156 4 196 30C231 53 296 100 346 166H348L328 81C311 10 325 -12 348 -12C380 -12 450 24 512 98L495 125C466 97 431 70 417 70C408 70 408 80 411 98L538 684ZM390 373L361 240C336 196 210 56 145 56C132 56 113 73 113 131C113 216 156 338 220 379C243 394 266 402 303 402C331 402 375 388 390 373Z" id="g50-101"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="564" vert-adv-y="564"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,15.608,0)"><path d="M828 650H570L564 622C646 614 650 609 634 524L604 366H253L281 524C296 608 308 615 382 622L388 650H132L126 622C211 615 214 609 198 524L121 122C106 42 102 35 23 28L17 0H276L282 28C196 35 191 40 206 122L243 324H597L559 123C544 42 537 35 452 28L446 0H710L716 28C632 35 628 43 643 122L719 524C735 610 741 615 822 622L828 650Z" id="g113-73"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="840" vert-adv-y="840"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,26.531,-5.741)"><path d="M245 635C92 635 37 457 37 312C37 148 92 -12 244 -12C395 -12 449 165 449 312C449 469 394 635 245 635ZM243 598C332 598 358 454 358 312C358 172 334 26 245 26C158 26 128 174 128 313S151 598 243 598Z" id="g58-46"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="487" vert-adv-y="487"></glyph.data></g></svg>. For clarity, the regression line <svg height="11.8174pt" id="M89" style="vertical-align:-3.42942pt" version="1.1" viewbox="-0.0498162 -8.38798 51.6377 11.8174" width="51.6377pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M556 393C556 426 537 448 514 448C496 448 478 435 471 420C468 414 462 401 466 394C473 382 480 368 480 346C480 268 392 143 338 67H336C329 163 319 253 309 330S286 448 254 448C215 448 160 383 127 337L143 311C167 344 200 373 208 373S222 365 229 320C246 214 264 66 268 -20C219 -83 131 -171 17 -239L25 -261L137 -235C248 -110 273 -79 335 8C384 77 481 215 520 287C544 332 556 363 556 393Z" id="g113-122"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="579" vert-adv-y="579"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,11.161,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z" id="g117-34"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="587" vert-adv-y="587"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,22.424,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z" id="g121-46"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,28.664,0)"><path d="M113 -12C146 -12 170 11 170 46C170 78 146 103 114 103S58 78 58 46C58 11 82 -12 113 -12Z" id="g113-47"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="228" vert-adv-y="228"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,31.628,0)"><path d="M137 343C167 482 260 545 321 574C357 591 397 603 429 609L423 641C382 634 335 622 295 608C189 570 37 457 37 238C37 84 125 -12 242 -12C362 -12 447 89 447 209C447 311 374 393 267 393C247 393 226 386 204 376L137 343ZM227 337C318 337 361 256 361 173C361 105 336 22 258 22C176 22 126 120 126 240C126 266 127 291 132 310C155 323 189 337 227 337Z" id="g121-52"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,37.868,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z" id="g121-47"></path><glyph.data ascent="989" descent="-360" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,44.189,0)"><path d="M536 404C536 423 520 448 491 448C445 448 398 404 308 283L286 338C255 416 242 448 217 448C182 448 138 402 92 341L111 321C149 368 169 378 178 378C188 378 198 363 214 320L254 212C185 117 138 65 107 65C98 65 85 69 82 75C79 82 73 86 65 86C44 86 23 60 23 39C23 7 44 -12 71 -12C119 -12 168 33 265 177L306 61C321 17 347 -12 373 -12C413 -12 465 33 507 96L491 119C459 84 432 60 413 60C395 60 378 92 358 148L321 250C341 279 369 310 389 332C417 363 439 382 456 382C466 382 475 376 481 368C486 361 492 358 496 358C513 358 536 381 536 404Z" id="g113-121"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="559" vert-adv-y="559"></glyph.data></g></svg> and the line <svg height="9.39034pt" id="M90" style="vertical-align:-3.42943pt" version="1.1" viewbox="-0.0498162 -5.96091 29.8724 9.39034" width="29.8724pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M556 393C556 426 537 448 514 448C496 448 478 435 471 420C468 414 462 401 466 394C473 382 480 368 480 346C480 268 392 143 338 67H336C329 163 319 253 309 330S286 448 254 448C215 448 160 383 127 337L143 311C167 344 200 373 208 373S222 365 229 320C246 214 264 66 268 -20C219 -83 131 -171 17 -239L25 -261L137 -235C248 -110 273 -79 335 8C384 77 481 215 520 287C544 332 556 363 556 393Z" id="g113-122"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="579" vert-adv-y="579"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,11.161,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z" id="g117-34"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="587" vert-adv-y="587"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,22.424,0)"><path d="M536 404C536 423 520 448 491 448C445 448 398 404 308 283L286 338C255 416 242 448 217 448C182 448 138 402 92 341L111 321C149 368 169 378 178 378C188 378 198 363 214 320L254 212C185 117 138 65 107 65C98 65 85 69 82 75C79 82 73 86 65 86C44 86 23 60 23 39C23 7 44 -12 71 -12C119 -12 168 33 265 177L306 61C321 17 347 -12 373 -12C413 -12 465 33 507 96L491 119C459 84 432 60 413 60C395 60 378 92 358 148L321 250C341 279 369 310 389 332C417 363 439 382 456 382C466 382 475 376 481 368C486 361 492 358 496 358C513 358 536 381 536 404Z" id="g113-121"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="559" vert-adv-y="559"></glyph.data></g></svg> are indicated as well.</div>

Journal of Chemistry

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Figure 1

Figure 1: Significance of Theoretical Decomposition Enthalpies for Predicting Thermal Hazards 