The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning
Paper • 2506.07619 • Published • 1
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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 4 new columns ({'SOLVENT SMILES', 'Reaction SMILES', 'SOLVENT Ratio', 'SOLVENT NAME'}) and 10 missing columns ({'SOLVENT B SMILES', 'SOLVENT A Ratio', 'Reaction SMILES A', 'SOLVENT A SMILES', 'SolventB%', 'SOLVENT A NAME', 'SOLVENT B NAME', 'RAMP NUM', 'SOLVENT B Ratio', 'Reaction SMILES B'}).
This happened while the csv dataset builder was generating data using
hf://datasets/solvechemistry/catecholbenchmark/data/catechol_single_solvent_yields.csv (at revision e5f01d8be0ee5d4fa14a4578a05da01d3eae3b6c)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
writer.write_table(table)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 714, in write_table
pa_table = table_cast(pa_table, self._schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2272, in table_cast
return cast_table_to_schema(table, schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
EXP NUM: int64
Residence Time: double
Temperature: double
SM: double
Product 2: double
Product 3: double
SM SMILES: string
Product 2 SMILES: string
Product 3 SMILES: string
SOLVENT NAME: string
SOLVENT SMILES: string
SOLVENT Ratio: string
Reaction SMILES: string
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 1857
to
{'EXP NUM': Value('int64'), 'SOLVENT A NAME': Value('string'), 'SOLVENT B NAME': Value('string'), 'SolventB%': Value('float64'), 'Residence Time': Value('float64'), 'Temperature': Value('float64'), 'SM': Value('float64'), 'Product 2': Value('float64'), 'Product 3': Value('float64'), 'SM SMILES': Value('string'), 'Product 2 SMILES': Value('string'), 'Product 3 SMILES': Value('string'), 'SOLVENT A SMILES': Value('string'), 'SOLVENT B SMILES': Value('string'), 'SOLVENT A Ratio': Value('string'), 'SOLVENT B Ratio': Value('string'), 'Reaction SMILES A': Value('string'), 'Reaction SMILES B': Value('string'), 'RAMP NUM': Value('int64')}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1339, in compute_config_parquet_and_info_response
parquet_operations = convert_to_parquet(builder)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 972, in convert_to_parquet
builder.download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 894, in download_and_prepare
self._download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 970, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1702, in _prepare_split
for job_id, done, content in self._prepare_split_single(
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1833, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 4 new columns ({'SOLVENT SMILES', 'Reaction SMILES', 'SOLVENT Ratio', 'SOLVENT NAME'}) and 10 missing columns ({'SOLVENT B SMILES', 'SOLVENT A Ratio', 'Reaction SMILES A', 'SOLVENT A SMILES', 'SolventB%', 'SOLVENT A NAME', 'SOLVENT B NAME', 'RAMP NUM', 'SOLVENT B Ratio', 'Reaction SMILES B'}).
This happened while the csv dataset builder was generating data using
hf://datasets/solvechemistry/catecholbenchmark/data/catechol_single_solvent_yields.csv (at revision e5f01d8be0ee5d4fa14a4578a05da01d3eae3b6c)
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
EXP NUM int64 | SOLVENT A NAME string | SOLVENT B NAME string | SolventB% float64 | Residence Time float64 | Temperature float64 | SM float64 | Product 2 float64 | Product 3 float64 | SM SMILES string | Product 2 SMILES string | Product 3 SMILES string | SOLVENT A SMILES string | SOLVENT B SMILES string | SOLVENT A Ratio string | SOLVENT B Ratio string | Reaction SMILES A string | Reaction SMILES B string | RAMP NUM int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 2.001019 | 175 | 0.903118 | 0 | 0 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 0 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 3.978167 | 175 | 0.898313 | 0 | 0 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 0 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 7.011797 | 175 | 0.897077 | 0.00671 | 0.005429 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 0 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 10.03113 | 175 | 0.876802 | 0.014084 | 0.010995 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 0 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 13.079227 | 175 | 0.857585 | 0.019298 | 0.013467 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 0 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.011731 | 175 | 0.857546 | 0.020383 | 0.016256 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 0 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.006811 | 175 | 0.856976 | 0.021584 | 0.015732 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 0 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.004833 | 15.000563 | 175 | 0.853514 | 0.028715 | 0.023037 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.082191 | 14.995214 | 175 | 0.842573 | 0.034106 | 0.028161 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.159814 | 14.991416 | 175 | 0.83994 | 0.040193 | 0.032712 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.236964 | 14.989205 | 175 | 0.826024 | 0.046345 | 0.037697 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.313645 | 14.98855 | 175 | 0.819301 | 0.049777 | 0.041111 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.330153 | 14.98855 | 175 | 0.817717 | 0.050458 | 0.041877 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.330153 | 14.98855 | 175 | 0.815972 | 0.053048 | 0.044183 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.391732 | 14.98855 | 175 | 0.807456 | 0.059852 | 0.049998 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.471081 | 14.988553 | 175 | 0.791876 | 0.067308 | 0.059606 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.550405 | 14.989429 | 175 | 0.777745 | 0.074368 | 0.063405 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.629693 | 14.991865 | 175 | 0.768009 | 0.081833 | 0.071216 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.669847 | 14.995884 | 175 | 0.76357 | 0.083085 | 0.072404 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.669847 | 15.001417 | 175 | 0.76324 | 0.084668 | 0.073663 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.706778 | 15.007592 | 175 | 0.75013 | 0.093247 | 0.083735 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.783706 | 15.012288 | 175 | 0.738073 | 0.104655 | 0.098965 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.861104 | 15.015438 | 175 | 0.720955 | 0.11733 | 0.118013 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.938238 | 15.017009 | 175 | 0.695996 | 0.131621 | 0.145259 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.017208 | 175 | 0.689272 | 0.136272 | 0.154621 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.017208 | 175 | 0.691329 | 0.13709 | 0.1569 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.017208 | 175 | 0.691079 | 0.137497 | 0.157174 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 1 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.017208 | 175 | 0.693306 | 0.138512 | 0.159047 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 2 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 2.172434 | 175 | 0.915477 | 0.003651 | 0 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 2 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 5.191619 | 175 | 0.899686 | 0.023459 | 0.02469 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 2 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 8.225286 | 175 | 0.848046 | 0.058157 | 0.063525 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 2 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 11.273508 | 175 | 0.77601 | 0.09864 | 0.112249 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 2 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 14.292629 | 175 | 0.712997 | 0.13194 | 0.15002 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 2 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.009928 | 175 | 0.697861 | 0.138815 | 0.160127 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 2 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.004375 | 175 | 0.703078 | 0.137059 | 0.156882 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.963843 | 14.998209 | 175 | 0.72155 | 0.124114 | 0.138545 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.886158 | 14.993475 | 175 | 0.739316 | 0.107764 | 0.110263 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.808946 | 14.990333 | 175 | 0.753513 | 0.093722 | 0.084754 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.732205 | 14.988757 | 175 | 0.768118 | 0.082626 | 0.068937 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.669847 | 14.98855 | 175 | 0.774472 | 0.079945 | 0.067366 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.669847 | 14.98855 | 175 | 0.777405 | 0.078813 | 0.067573 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.6555 | 14.98855 | 175 | 0.789453 | 0.071751 | 0.059318 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.575772 | 14.98855 | 175 | 0.80403 | 0.06344 | 0.050224 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.496807 | 14.988719 | 175 | 0.815027 | 0.057401 | 0.04613 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.417121 | 14.990238 | 175 | 0.820262 | 0.051061 | 0.041233 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.337847 | 14.993313 | 175 | 0.824282 | 0.048257 | 0.038316 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.330153 | 14.997922 | 175 | 0.828008 | 0.047311 | 0.038354 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.330153 | 15.004088 | 175 | 0.835025 | 0.042068 | 0.034086 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.262097 | 15.009681 | 175 | 0.843937 | 0.037239 | 0.030831 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.18476 | 15.013762 | 175 | 0.849454 | 0.032255 | 0.027748 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.108055 | 15.016254 | 175 | 0.856243 | 0.026258 | 0.022082 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.030511 | 15.0172 | 175 | 0.854959 | 0.020822 | 0.016489 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 175 | 0.854225 | 0.021127 | 0.016142 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 175 | 0.854628 | 0.020191 | 0.015297 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 175 | 0.8535 | 0.020065 | 0.014646 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 3 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 175 | 0.856028 | 0.020448 | 0.014829 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 175.461538 | 0.853394 | 0.022312 | 0.017018 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 178.353293 | 0.808619 | 0.039694 | 0.033195 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 183.899038 | 0.655667 | 0.093439 | 0.079973 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 192.667067 | 0.377591 | 0.184375 | 0.157794 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 203.458896 | 0.149011 | 0.254266 | 0.221017 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 212.882927 | 0.058277 | 0.281672 | 0.245973 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 219.512136 | 0.033838 | 0.292487 | 0.257352 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 223.631643 | 0.033499 | 0.297934 | 0.259453 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 225 | 0.031789 | 0.299151 | 0.260435 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 225 | 0.031464 | 0.302549 | 0.261542 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 225 | 0.035013 | 0.300687 | 0.257688 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 225 | 0.030589 | 0.30311 | 0.260514 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 4 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.017208 | 225 | 0.032447 | 0.297469 | 0.246624 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 5 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 2.001019 | 225 | 0.732139 | 0.083133 | 0.089391 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 5 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 3.819262 | 225 | 0.331372 | 0.095641 | 0.091758 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 5 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 6.852893 | 225 | 0.337312 | 0.273614 | 0.266118 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 5 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 12.920327 | 225 | 0.057197 | 0.325211 | 0.302811 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 5 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.011946 | 225 | 0.057001 | 0.319659 | 0.274637 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 5 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0 | 15.00708 | 225 | 0.045082 | 0.326461 | 0.285972 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.001147 | 15.000857 | 225 | 0 | 0.338973 | 0.313988 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.078878 | 14.995411 | 225 | 0 | 0.348627 | 0.331556 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.156137 | 14.99156 | 225 | 0 | 0.355059 | 0.347814 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.232925 | 14.989282 | 225 | 0 | 0.367686 | 0.370517 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.309978 | 14.98855 | 225 | 0 | 0.371834 | 0.373828 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.330153 | 14.98855 | 225 | 0 | 0.372139 | 0.374012 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.330153 | 14.98855 | 225 | 0 | 0.37876 | 0.38656 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.387953 | 14.98855 | 225 | 0 | 0.388584 | 0.407564 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.467303 | 14.98855 | 225 | 0 | 0.399349 | 0.429881 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.546628 | 14.989352 | 225 | 0 | 0.412744 | 0.458814 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.626296 | 14.991728 | 225 | 0 | 0.420787 | 0.479206 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.669847 | 14.995658 | 225 | 0 | 0.420832 | 0.481909 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.669847 | 15.001147 | 225 | 0 | 0.42309 | 0.48871 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.780041 | 15.0121 | 225 | 0 | 0.438768 | 0.522798 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.857066 | 15.015313 | 225 | 0 | 0.441232 | 0.52757 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 0.934195 | 15.016965 | 225 | 0 | 0.444179 | 0.530208 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.017208 | 225 | 0 | 0.44464 | 0.530589 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.017208 | 225 | 0 | 0.44614 | 0.530975 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.017208 | 225 | 0 | 0.445664 | 0.529901 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 6 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.017208 | 225 | 0 | 0.445576 | 0.531023 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 7 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 3.968719 | 225 | 0.050507 | 0.439464 | 0.510029 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 7 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 7.00235 | 225 | 0 | 0.463632 | 0.533768 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 7 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 10.036129 | 225 | 0 | 0.457397 | 0.526828 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 7 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 13.06978 | 225 | 0 | 0.446225 | 0.529619 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 7 |
0 | Methanol | Ethylene Glycol [1,2-Ethanediol] | 1 | 15.011744 | 225 | 0 | 0.447504 | 0.530645 | C=CCOC1=C(OCC=C)C=CC=C1 | OC1=C(O)C(CC=C)=CC=C1CC=C | OC1=C(O)C(CC=C)=C(CC=C)C=C1 | CO | OCCO | [1.0] | [1.0] | C=CCOC1=C(OCC=C)C=CC=C1.CO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | C=CCOC1=C(OCC=C)C=CC=C1.OCCO>>OC1=C(O)C(CC=C)=CC=C1CC=C.OC1=C(O)C(CC=C)=C(CC=C)C=C1 | 7 |
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Summary
Catechol dataset for solvent selection and machine learning.
NeurIPS Paper (Datasets and Benchmarks Track): The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning.
Data files
Main data files
- catechol_full_data_yields.csv: Full data set with mixture solvents
- catechol_single_solvent_yields.csv: Only the single-solvent data
- claisen_data_clean.csv: Allyl Phenyl Ether data-set from an external source
Lookup tables
Tables translating solvent names - as tabulated the main data files - to various pre-computed ML-readable representations:
- acs_pca_descriptors_lookup.csv: ACS Solvent Selection Guide's principle component analysis representation.
- drfps_lookup.csv: Fingerprint representation created using the difference in sets containing molecular substructures to the left and right of the reaction arrow in a SMILES string
- fragprints_lookup.csv: fragprints: A combination of molecular fingerprints, which are bit vectors indicating the presence of substructures in the molecule, and molecular fragments, which are count vectors indicating the number of times specific functional groups appear.
- spange_descriptors_lookup.csv: Representation based on measurable properties of solvents
- smiles_lookup.csv: SMILES strings.
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