{"id":2556,"date":"2024-12-18T12:11:09","date_gmt":"2024-12-18T11:11:09","guid":{"rendered":"https:\/\/spgoo.org\/?page_id=2556"},"modified":"2024-12-18T12:12:25","modified_gmt":"2024-12-18T11:12:25","slug":"calcul-de-la-charge-moyenne","status":"publish","type":"page","link":"https:\/\/spgoo.org\/?page_id=2556","title":{"rendered":"Calcul de la charge moyenne"},"content":{"rendered":"\n<p>La charge moyenne d&#8217;une mol\u00e9cule en solution  aqueuse \u00e0 un pH donn\u00e9 est la somme des charges des diff\u00e9rentes formes ionis\u00e9es pond\u00e9r\u00e9es par leur taux de pr\u00e9dominance.<\/p>\n\n\n\n<p>Pour trouver les valeurs de pKa d&#8217;une mol\u00e9cule, nous envisageons de passer par le calcul de la charge moyenne \u00e0 diff\u00e9rente valeur de pH. En effet, si on peut obtenir cette charge pour diff\u00e9rente valeur de pH, on en potentiellement en d\u00e9duire les diff\u00e9rents pKa et pKaH(pKa avec fonction de base) de cette mol\u00e9cule.<\/p>\n\n\n\n<p>Pour cela le [&#8220;dataset&#8221; de l&#8217;IUPAC](<a href=\"https:\/\/github.com\/IUPAC\/Dissociation-Constants\/tree\/main\">https:\/\/github.com\/IUPAC\/Dissociation-Constants\/tree\/main<\/a>) a \u00e9t\u00e9 utilis\u00e9 et analys\u00e9.<\/p>\n\n\n\n<p>Distribution des valeurs de charge moyenne \u00e0 pH=7.4<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"692\" height=\"513\" src=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-3.png\" alt=\"\" class=\"wp-image-2557\" srcset=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-3.png 692w, https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-3-300x222.png 300w\" sizes=\"auto, (max-width: 692px) 100vw, 692px\" \/><\/figure>\n\n\n\n<p>Distribution des valeurs de charge moyenne \u00e0 pH=6<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"692\" height=\"513\" src=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-4.png\" alt=\"\" class=\"wp-image-2558\" srcset=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-4.png 692w, https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-4-300x222.png 300w\" sizes=\"auto, (max-width: 692px) 100vw, 692px\" \/><\/figure>\n\n\n\n<p>Distribution des valeurs de charge moyenne \u00e0 pH=9<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"692\" height=\"513\" src=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-5.png\" alt=\"\" class=\"wp-image-2559\" srcset=\"https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-5.png 692w, https:\/\/spgoo.org\/wp-content\/uploads\/2024\/12\/image-5-300x222.png 300w\" sizes=\"auto, (max-width: 692px) 100vw, 692px\" \/><\/figure>\n\n\n\n<p>En g\u00e9n\u00e9rant des mod\u00e8les de pr\u00e9diction de charge moyenne pour diff\u00e9rentes valeurs de pH, on esp\u00e8re en d\u00e9duire les pKa et pKaH d&#8217;une mol\u00e9cule donn\u00e9e.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>La charge moyenne d&#8217;une mol\u00e9cule en solution aqueuse \u00e0 un pH donn\u00e9 est la somme des charges des diff\u00e9rentes formes ionis\u00e9es pond\u00e9r\u00e9es par leur taux de pr\u00e9dominance. Pour trouver les valeurs de pKa d&#8217;une mol\u00e9cule, nous envisageons de passer par le calcul de la charge moyenne \u00e0 diff\u00e9rente valeur de pH. En effet, si on [&hellip;]<\/p>\n","protected":false},"author":4,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-2556","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2556","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/users\/4"}],"replies":[{"embeddable":true,"href":"https:\/\/spgoo.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=2556"}],"version-history":[{"count":2,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2556\/revisions"}],"predecessor-version":[{"id":2561,"href":"https:\/\/spgoo.org\/index.php?rest_route=\/wp\/v2\/pages\/2556\/revisions\/2561"}],"wp:attachment":[{"href":"https:\/\/spgoo.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=2556"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}