{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "### Acids" ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "
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Identifier: OC(O)=O

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UNIFAC Result: {'OH': 1, 'COOH': 1}

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PSRK Result: {'OH': 1, 'COOH': 1}

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Joback Result: {'-OH (alcohol)': 1, '-COOH (acid)': 1}

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Dortmund Result: {}

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Identifier: CCOC(O)=O

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UNIFAC Result: {'CH3': 1, 'CH2O': 1, 'COOH': 1}

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PSRK Result: {'CH3': 1, 'CH2O': 1, 'COOH': 1}

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Joback Result: [{'-CH3': 1, '-CH2-': 1, '-O- (non-ring)': 1, '-COOH (acid)': 1}, {'-CH3': 1, '-CH2-': 1, '-OH (alcohol)': 1, '-COO- (ester)': 1}]

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Dortmund Result: {'CH3': 1, 'CH2O': 1, 'COOH': 1}

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Identifier: C(CN)C(C(=O)O)N

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UNIFAC Result: {'CH2': 1, 'CH2NH2': 1, 'CHNH2': 1, 'COOH': 1}

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PSRK Result: {'CH2': 1, 'CH2NH2': 1, 'CHNH2': 1, 'COOH': 1}

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Joback Result: {'-CH2-': 2, '>CH-': 1, '-COOH (acid)': 1, '-NH2': 2}

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Dortmund Result: {'CH2': 1, 'CH2NH2': 1, 'CHNH2': 1, 'COOH': 1}

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Identifier: CC(=O)O

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UNIFAC Result: {'CH3': 1, 'COOH': 1}

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PSRK Result: {'CH3': 1, 'COOH': 1}

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Joback Result: {'-CH3': 1, '-COOH (acid)': 1}

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Dortmund Result: {'CH3': 1, 'COOH': 1}

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Identifier: C(=O)O

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UNIFAC Result: {'HCOOH': 1}

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PSRK Result: {'HCOOH': 1}

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Joback Result: {}

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Dortmund Result: {'HCOOH': 1}

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\n", " " ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "from _display import display_case_module\n", "\n", "from cases import acids_cases\n", "\n", "display_case_module(acids_cases)" ] } ], "metadata": { "kernelspec": { "display_name": "ugropy", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.12.13" } }, "nbformat": 4, "nbformat_minor": 2 }