{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "### Alcohols" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "
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Identifier: C(CO)O

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UNIFAC Result: {'DOH': 1}

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PSRK Result: {'DOH': 1}

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Joback Result: {'-CH2-': 2, '-OH (alcohol)': 2}

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Identifier: CCOCCO

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UNIFAC Result: {'CH3': 1, 'CH2': 1, 'C2H5O2': 1}

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PSRK Result: {'CH3': 1, 'CH2': 1, 'C2H5O2': 1}

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Joback Result: {'-CH3': 1, '-CH2-': 3, '-OH (alcohol)': 1, '-O- (non-ring)': 1}

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Identifier: CCOC(C)CO

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UNIFAC Result: {'CH3': 2, 'C2H4O2': 1, 'CH2': 1}

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PSRK Result: {'CH3': 2, 'C2H4O2': 1, 'CH2': 1}

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Joback Result: {'-CH3': 2, '-CH2-': 2, '>CH-': 1, '-OH (alcohol)': 1, '-O- (non-ring)': 1}

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Identifier: CC(C)(C)C1CCC(C(C1)O)(C2=CC=CC=C2)O

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UNIFAC Result: {'CH3': 3, 'CH2': 3, 'CH': 2, 'C': 2, 'OH': 2, 'AC': 1, 'ACH': 5}

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PSRK Result: {'CH3': 3, 'CH2': 3, 'CH': 2, 'C': 2, 'OH': 2, 'AC': 1, 'ACH': 5}

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Joback Result: {'-CH3': 3, '>C<': 1, 'ring-CH2-': 3, 'ring>CH-': 2, 'ring>C<': 1, 'ring=CH-': 5, 'ring=C<': 1, '-OH (alcohol)': 2}

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Identifier: CCCC(C(C)CO)O

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UNIFAC Result: {'CH3': 2, 'CH2': 3, 'CH': 2, 'OH': 2}

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PSRK Result: {'CH3': 2, 'CH2': 3, 'CH': 2, 'OH': 2}

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Joback Result: {'-CH3': 2, '-CH2-': 3, '>CH-': 2, '-OH (alcohol)': 2}

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Identifier: CC(C)O

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

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PSRK Result: {'CH3': 2, 'CH': 1, 'OH': 1}

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Joback Result: {'-CH3': 2, '>CH-': 1, '-OH (alcohol)': 1}

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Identifier: CO

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UNIFAC Result: {'CH3OH': 1}

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PSRK Result: {'CH3OH': 1}

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Joback Result: {'-CH3': 1, '-OH (alcohol)': 1}

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Identifier: CCO

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UNIFAC Result: {'CH3': 1, 'CH2': 1, 'OH': 1}

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PSRK Result: {'CH3': 1, 'CH2': 1, 'OH': 1}

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Joback Result: {'-CH3': 1, '-CH2-': 1, '-OH (alcohol)': 1}

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Identifier: CCCO

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UNIFAC Result: {'CH3': 1, 'CH2': 2, 'OH': 1}

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PSRK Result: {'CH3': 1, 'CH2': 2, 'OH': 1}

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Joback Result: {'-CH3': 1, '-CH2-': 2, '-OH (alcohol)': 1}

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Identifier: C1=CC=C2C(=C1)C=CC3=C2C(=C(C=C3)O)O

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UNIFAC Result: {'ACH': 8, 'AC': 4, 'ACOH': 2}

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PSRK Result: {'ACH': 8, 'AC': 4, 'ACOH': 2}

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Joback Result: {'ring=CH-': 8, 'ring=C<': 6, '-OH (phenol)': 2}

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Identifier: CC(C)(C)C1=C(C(=CC=C1)O)O

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UNIFAC Result: {'ACH': 3, 'AC': 1, 'ACOH': 2, 'CH3': 3, 'C': 1}

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PSRK Result: {'ACH': 3, 'AC': 1, 'ACOH': 2, 'CH3': 3, 'C': 1}

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Joback Result: {'-CH3': 3, '>C<': 1, 'ring=CH-': 3, 'ring=C<': 3, '-OH (phenol)': 2}

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Identifier: C1=CC(=CC(=C1)O)C2=C(C=C(C=C2)O)O

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UNIFAC Result: {'ACH': 7, 'AC': 2, 'ACOH': 3}

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PSRK Result: {'ACH': 7, 'AC': 2, 'ACOH': 3}

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Joback Result: {'ring=CH-': 7, 'ring=C<': 5, '-OH (phenol)': 3}

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\n", " " ], "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "from display import display_case_module\n", "\n", "from cases import alcohols_cases\n", "\n", "display_case_module(alcohols_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 }