{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "### Epoxides" ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "
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Identifier: CC1CO1

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UNIFAC Result: [{'CH3': 1, 'CH': 1, 'CH2O': 1}, {'CH3': 1, 'CH2': 1, 'CHO': 1}]

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PSRK Result: {'CH3': 1, 'H2COCH': 1}

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Joback Result: {'-CH3': 1, 'ring-CH2-': 1, 'ring>CH-': 1, '-O- (ring)': 1}

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Identifier: C1OC1C1=CC=CC=C1

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UNIFAC Result: {'ACH': 5, 'ACCH': 1, 'CH2O': 1}

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PSRK Result: {'ACH': 5, 'H2COCH': 1, 'AC': 1}

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Joback Result: {'ring-CH2-': 1, 'ring>CH-': 1, 'ring=CH-': 5, 'ring=C<': 1, '-O- (ring)': 1}

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\n", " " ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "text/html": [ "\n", "
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Identifier: CC1C(O1)C

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UNIFAC Result: {'CH3': 2, 'CH': 1, 'CHO': 1}

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PSRK Result: {'CH3': 2, 'HCOCH': 1}

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Joback Result: {'-CH3': 2, 'ring>CH-': 2, '-O- (ring)': 1}

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\n", " \n", "\n", "\n", " \n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "
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\n", " " ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "text/html": [ "\n", "
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Identifier: CC1OC1(C)C

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UNIFAC Result: {'CH3': 3, 'C': 1, 'CHO': 1}

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PSRK Result: {'CH3': 3, 'HCOC': 1}

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Joback Result: {'-CH3': 3, 'ring>CH-': 1, 'ring>C<': 1, '-O- (ring)': 1}

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\n", " \n", "\n", "\n", " \n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "
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\n", " " ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "text/html": [ "\n", "
\n", "

Identifier: CC1(CO1)C

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UNIFAC Result: {'CH3': 2, 'C': 1, 'CH2O': 1}

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PSRK Result: {'CH3': 2, 'H2COC': 1}

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Joback Result: {'-CH3': 2, 'ring-CH2-': 1, 'ring>C<': 1, '-O- (ring)': 1}

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\n", " " ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "text/html": [ "\n", "
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Identifier: CC1(C(O1)(C)C)C

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UNIFAC Result: {}

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PSRK Result: {'CH3': 4, 'COC': 1}

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Joback Result: {'-CH3': 4, 'ring>C<': 2, '-O- (ring)': 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 epoxides_cases\n", "\n", "display_case_module(epoxides_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": "3.10.12" } }, "nbformat": 4, "nbformat_minor": 2 }