AI4Solvents 1.0 documentation
1. Introduction 2. Dataset description 3. Modeling framework 4. Model performance 5. Reference

Introduction

AI4Solvents is a free, accessible web server designed to predict various properties of solvents. Currently, it includes 25 properties for molecular solvents, 12 properties for ionic liquids, 4 properties for deep eutectic solvents, and 7 properties for refrigerants, with a total of 51,794, 86,566, 9,955, and 2,573 data points, respectively. In the future, we will continuously expand the range of solvent types, incorporating more properties and data to enhance the platform's capabilities.

Dataset description

Solvent type Property Unit Data points
Molecular solvents Auto ignition temperature K 571
Molecular solvents Bioconcentration factor 1 590
Molecular solvents Hansen solubility parameter dispersion δD. MPa⁰·⁵ 1038
Molecular solvents Hansen solubility parameter H2 MPa⁰·⁵ 1017
Molecular solvents Hansen solubility parameter Polar MPa⁰·⁵ 1018
Molecular solvents Flash point K 513
Molecular solvents Standard Gibbs energy of formation kJ/mol 757
Molecular solvents Standard enthalpy of formation kJ/mol 1060
Molecular solvents Normal enthalpy of fusion kJ/mol 750
Molecular solvents Hildebrandt solubility parameter at 298 K MPa⁰·⁵ 1385
Molecular solvents Enthalpy of vaporization at 298 K kJ/mol 426
Molecular solvents Fathead Minnow 96-H LC50 mol/L 706
Molecular solvents Toxicity (oral rat) mol/kg 4905
Molecular solvents Liquid molar volume at 298 K cc/mol 1057
Molecular solvents Octanol-water partition coefficient 1 12194
Molecular solvents Aqueous solubility mol/L 2566
Molecular solvents Acentric factor 1 1724
Molecular solvents Permissible exposure limit mol/m³ 423
Molecular solvents Critical pressure bar 775
Molecular solvents Photochemical oxidation potential 1 607
Molecular solvents Acid dissociation constant 1 1634
Molecular solvents Normal boiling point K 5277
Molecular solvents Critical temperature K 777
Molecular solvents Normal melting point K 9250
Molecular solvents Critical volume cc/mol 774
Ionic liquids Melting point K 2673
Ionic liquids Glass transition temperature K 798
Ionic liquids Thermal decomposition temperature K 2780
Ionic liquids Cytotoxicity towards the leukemia rat cell line IPC-81 log10EC50 1 355
Ionic liquids Electrical conductivity ln(S/m) 2168
Ionic liquids Viscosity ln(mPa·s) 15368
Ionic liquids Surface tension mN/m 6051
Ionic liquids Refractive index 1 2963
Ionic liquids Heat capacity ln(J mol K⁻¹) 11521
Ionic liquids Thermal conductivity W m⁻¹ K⁻¹ 606
Ionic liquids Density kg/m³ 31167
Ionic liquids CO₂ solubility mol CO₂/mol IL 10116
Deep-eutectic Solvents Melting point K 3701
Deep-eutectic Solvents Density g/cm³ 2384
Deep-eutectic Solvents Viscosity ln(mPa·s) 1640
Deep-eutectic Solvents CO₂ solubility mol CO₂/mol DES 2230
Refrigerants Normal boiling point K 1016
Refrigerants Critical temperature K 336
Refrigerants Critical pressure bar 321
Refrigerants Heat of vaporization at 298K kJ/mol 158
Refrigerants Acentric factor 1 227
Refrigerants Global warming potential 1 279
Refrigerants Ozone depletion potential 1 236

Modeling framework

This work is based on the Transformer-CNN model to predict the properties of solvents, whose structures are respectively shown in Figures A and B below.
图片 图片

Model performance

Solvent type Property MAE RMSE R²
Ionic liquids Melting point 25.86±0.20 34.92±0.30 0.783±0.004
Ionic liquids Glass transition temperature 9.88±0.23 15.96±0.23 0.708±0.009
Ionic liquids Thermal decomposition temperature 21.88±0.20 32.63±0.32 0.816±0.004
Ionic liquids Cytotoxicity towards the leukemia rat cell line IPC-81 log₁₀EC₅₀ 0.2007±0.0039 0.2777±0.0026 0.9400±0.0011
Ionic liquids Electrical conductivity 0.350±0.010 0.530±0.012 0.888±0.005
Ionic liquids Viscosity 0.326±0.002 0.555±0.006 0.883±0.002
Ionic liquids Surface tension 2.34±0.15 3.65±0.24 0.835±0.021
Ionic liquids Refractive index 0.0055±0.0001 0.0086±0.0002 0.954±0.002
Ionic liquids Heat capacity 0.0021±0.0001 0.0029±0.0001 0.988±0.001
Ionic liquids Thermal conductivity 13.24±0.26 26.20±0.43 0.979±0.001
Ionic liquids Density 15.89±3.18 24.30±3.38 0.990±0.003
Ionic liquids CO₂ solubility 0.0343±0.0004 0.0595±0.0014 0.937±0.003
Molecular solvents Auto ignition temperature 55.787±9.133 82.339±16.366 0.590±0.102
Molecular solvents Bioconcentration factor 0.513±0.054 0.692±0.068 0.733±0.077
Molecular solvents Hansen solubility parameter - dispersion δD 0.545±0.038 0.735±0.080 0.828±0.027
Molecular solvents Hansen solubility parameter - H2 1.403±0.209 2.113±0.502 0.792±0.080
Molecular solvents Hansen solubility parameter - Polar 1.776±0.164 2.419±0.236 0.614±0.118
Molecular solvents Flash point 11.454±1.634 15.971±3.230 0.936±0.024
Molecular solvents Standard Gibbs energy of formation 15.348±2.753 26.275±5.151 0.983±0.010
Molecular solvents Standard enthalpy of formation 18.542±3.912 33.365±10.303 0.980±0.009
Molecular solvents Normal enthalpy of fusion 3.358±0.789 5.530±3.028 0.798±0.112
Molecular solvents Hildebrandt solubility parameter at 298 K 0.967±0.126 1.575±0.228 0.837±0.045
Molecular solvents Enthalpy of vaporization at 298 K 3.174±0.801 5.069±1.372 0.821±0.116
Molecular solvents Fathead Minnow 96-H LC50 0.763±0.220 1.002±0.266 0.516±0.240
Molecular solvents Toxicity (oral rat) 0.357±0.014 0.459±0.020 0.626±0.022
Molecular solvents Liquid molar volume at 298 K 0.006±0.002 0.015±0.012 0.947±0.085
Molecular solvents Octanol-water partition coefficient 0.286±0.008 0.417±0.013 0.946±0.004
Molecular solvents Aqueous solubility 0.522±0.044 0.749±0.083 0.872±0.032
Molecular solvents Acentric factor 0.067±0.008 0.119±0.028 0.840±0.081
Molecular solvents Permissible exposure limit 0.623±0.089 0.957±0.189 0.595±0.078
Molecular solvents Critical pressure 1.767±0.310 3.202±1.240 0.906±0.098
Molecular solvents Photochemical oxidation potential 0.134±0.019 0.218±0.034 0.825±0.064
Molecular solvents Acid dissociation constant 1.291±0.196 2.014±0.328 0.666±0.104
Molecular solvents Normal boiling point 14.549±1.395 33.094±17.190 0.859±0.108
Molecular solvents Critical temperature 15.975±2.189 26.379±6.925 0.936±0.030
Molecular solvents Normal melting point 31.334±0.900 45.857±2.030 0.806±0.016
Molecular solvents Critical volume 15.808±2.659 24.753±7.522 0.985±0.005
Ionic liquids Melting point 25.86±0.20 34.92±0.30 0.783±0.004
Ionic liquids Glass transition temperature 9.88±0.23 15.96±0.23 0.708±0.009
Ionic liquids Thermal decomposition temperature 21.88±0.20 32.63±0.32 0.816±0.004
Ionic liquids Cytotoxicity towards the leukemia rat cell line IPC-81 log10EC50 0.2007±0.0039 0.2777±0.0026 0.9400±0.0011
Ionic liquids Electrical conductivity 0.350±0.010 0.530±0.012 0.888±0.005
Ionic liquids Viscosity 0.326±0.002 0.555±0.006 0.883±0.002
Ionic liquids Surface tension 2.34±0.15 3.65±0.24 0.835±0.021
Ionic liquids Refractive index 0.0055±0.0001 0.0086±0.0002 0.954±0.002
Ionic liquids Heat capacity 0.0021±0.0001 0.0029±0.0001 0.988±0.001
Ionic liquids Thermal conductivity 13.24±0.26 26.20±0.43 0.979±0.001
Ionic liquids Density 15.89±3.18 24.30±3.38 0.990±0.003
Deep eutectic solvents Melting point 19.7 28.23 0.8718
Deep eutectic solvents Density 0.0272 0.0414 0.9119
Deep eutectic solvents Viscosity 0.1015 0.1446 0.9934
Deep eutectic solvents CO₂ solubility 0.2584 0.3668 0.9275
Refrigerants Normal boiling point 2.058 3.747 0.859
Refrigerants Critical temperature 8.084 13.586 0.936
Refrigerants Critical pressure 7.017 10.817 0.981
Refrigerants Heat of vaporization at 298 K 0.633 1.275 0.969

Reference

  1. [1]Accurate prediction of performance-related properties of refrigerants with machine learning and new small molecule descriptors[J].
    Comput Chem Eng. 2025, 109264.
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  2. [2]Large chemical language models for property prediction and high-throughput screening of ionic liquids[J].
    Digital Discovery. 2025, 4(6): 1505-1517.
    Qiu Y, Song Z, Chen G, et al.
  3. [3]FusNet: unlocking molecular fusion properties through machine learning[J].
    Front. Chem. Sci. Eng., 2025, 19, 81.
    Chen J., Qiu Y., Song Z. et al.