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

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

\n", "

UNIFAC Result: {'CH3': 3, 'CH': 2, 'CH2COO': 1, 'CH2CO': 1, 'OH': 1}

\n", "

PSRK Result: {'CH3': 3, 'CH': 2, 'CH2COO': 1, 'CH2CO': 1, 'OH': 1}

\n", "

Joback Result: {'-CH3': 3, '-CH2-': 2, '>CH-': 2, '-OH (alcohol)': 1, '>C=O (non-ring)': 1, '-COO- (ester)': 1}

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

Identifier: O=C(CC1=CC=CC=C1)CC1=CC=CC=C1

\n", "

UNIFAC Result: {'ACH': 10, 'AC': 1, 'ACCH2': 1, 'CH2CO': 1}

\n", "

PSRK Result: {'ACH': 10, 'AC': 1, 'ACCH2': 1, 'CH2CO': 1}

\n", "

Joback Result: {'-CH2-': 2, 'ring=CH-': 10, 'ring=C<': 2, '>C=O (non-ring)': 1}

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

Identifier: CC(=O)CC1=CC=CC=C1

\n", "

UNIFAC Result: {'CH3CO': 1, 'ACH': 5, 'ACCH2': 1}

\n", "

PSRK Result: {'CH3CO': 1, 'ACH': 5, 'ACCH2': 1}

\n", "

Joback Result: {'-CH3': 1, '-CH2-': 1, 'ring=CH-': 5, 'ring=C<': 1, '>C=O (non-ring)': 1}

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

Identifier: CC(C)(C)C(=O)CC1=CC=CC=C1

\n", "

UNIFAC Result: {'CH3': 3, 'ACH': 5, 'AC': 1, 'CH2CO': 1, 'C': 1}

\n", "

PSRK Result: {'CH3': 3, 'ACH': 5, 'AC': 1, 'CH2CO': 1, 'C': 1}

\n", "

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

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

Identifier: C1CC1=O

\n", "

UNIFAC Result: {'CH2': 1, 'CH2CO': 1}

\n", "

PSRK Result: {'CH2': 1, 'CH2CO': 1}

\n", "

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

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

Identifier: C1CCCC=CCCCCCCCC(=O)CCC1

\n", "

UNIFAC Result: {'CH2': 13, 'CH=CH': 1, 'CH2CO': 1}

\n", "

PSRK Result: {'CH2': 13, 'CH=CH': 1, 'CH2CO': 1}

\n", "

Joback Result: {'ring-CH2-': 14, 'ring=CH-': 2, '>C=O (ring)': 1}

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

Identifier: CC1=CC(=CC(=C1C(=O)C)C)C(C)(C)C

\n", "

UNIFAC Result: {'ACH': 2, 'AC': 2, 'ACCH3': 2, 'CH3': 3, 'C': 1, 'CH3CO': 1}

\n", "

PSRK Result: {'ACH': 2, 'AC': 2, 'ACCH3': 2, 'CH3': 3, 'C': 1, 'CH3CO': 1}

\n", "

Joback Result: {'-CH3': 6, '>C<': 1, 'ring=CH-': 2, 'ring=C<': 4, '>C=O (non-ring)': 1}

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

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

\n", "

UNIFAC Result: {'ACH': 5, 'AC': 1, 'CH3CO': 1}

\n", "

PSRK Result: {'ACH': 5, 'AC': 1, 'CH3CO': 1}

\n", "

Joback Result: {'-CH3': 1, 'ring=CH-': 5, 'ring=C<': 1, '>C=O (non-ring)': 1}

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

Identifier: CC(=O)C

\n", "

UNIFAC Result: {'CH3CO': 1, 'CH3': 1}

\n", "

PSRK Result: {'CH3CO': 1, 'CH3': 1}

\n", "

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

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

Identifier: CCC(=O)CC

\n", "

UNIFAC Result: {'CH3': 2, 'CH2': 1, 'CH2CO': 1}

\n", "

PSRK Result: {'CH3': 2, 'CH2': 1, 'CH2CO': 1}

\n", "

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

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

Identifier: CCC(=O)C

\n", "

UNIFAC Result: [{'CH3': 1, 'CH2': 1, 'CH3CO': 1}, {'CH3': 2, 'CH2CO': 1}]

\n", "

PSRK Result: {'CH3': 1, 'CH2': 1, 'CH3CO': 1}

\n", "

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

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