Aspirin

Compound Structure

CAS Number: 50-78-2

Molecular Mass: 180.16 g/mol

Formula: C9H8O4

Smiles: CC(=O)Oc1ccccc1C(=O)O

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1,4-Dioxane 298.15 - 303.9 [65]
1,4-Dioxane 309.35 - 407.4 [24]
1,4-Dioxane 312.05 - 427.0 [24]
1,4-Dioxane 315.55 - 461.9 [24]
1,4-Dioxane 317.65 - 485.6 [24]
1,4-Dioxane 325.75 - 568.1 [24]
1,4-Dioxane 330.05 - 626.3 [24]
1,4-Dioxane 331.45 - 660.5 [24]
1,4-Dioxane 332.55 - 703.0 [24]
1-Butanol 277.66 - 29.38 [66]
1-Butanol 282.35 - 37.06 [66]
1-Butanol 287.35 - 46.99 [66]
1-Butanol 292.35 - 59.03 [66]
1-Butanol 297.37 - 73.2 [66]
1-Butanol 298.15 - 94.78 [65]
1-Butanol 301.66 - 89.8 [66]
1-Butanol 306.16 - 109.0 [66]
1-Butanol 310.35 - 131.3 [66]
1-Butanol 314.64 - 156.8 [66]
1-Butanol 318.75 - 186.0 [66]
1-Butanol 323.44 - 219.5 [66]
1-Decanol 298.15 - 35.67 [65]
1-Hexanol 298.15 - 59.47 [65]
1-Octanol 272.14 - 12.0 [13]
1-Octanol 281.45 - 17.8 [13]
1-Octanol 291.53 - 27.52 [13]
1-Octanol 298.15 - 42.23 [65]
1-Octanol 307.12 - 51.17 [13]
1-Pentanol 298.15 - 68.45 [65]
1-Propanol 276.36 - 40.86 [66]
1-Propanol 282.96 - 56.55 [66]
1-Propanol 283.15 - 63.52 [63]
1-Propanol 288.15 - 78.89 [63]
1-Propanol 288.16 - 71.3 [66]
1-Propanol 293.15 - 92.66 [63]
1-Propanol 293.16 - 88.42 [66]
1-Propanol 297.85 - 108.8 [66]
1-Propanol 298.15 - 119.0 [63]
1-Propanol 298.15 - 125.5 [65]
1-Propanol 302.55 - 132.8 [66]
1-Propanol 303.15 - 145.7 [63]
1-Propanol 307.06 - 160.2 [66]
1-Propanol 308.15 - 175.1 [63]
1-Propanol 311.66 - 192.2 [66]
1-Propanol 313.15 - 209.7 [63]
1-Propanol 316.06 - 229.0 [66]
1-Propanol 318.15 - 252.7 [63]
1-Propanol 320.45 - 271.3 [66]
1-Propanol 323.15 - 313.1 [63]
1-Propanol 324.75 - 320.4 [66]
2-Butanol 298.15 - 110.4 [65]
Acetone 281.9 - 162.0 [64]
Acetone 283.15 - 166.9 [63]
Acetone 288.15 - 195.5 [63]
Acetone 290.6 - 200.0 [64]
Acetone 293.15 - 219.2 [63]
Acetone 297.9 - 235.0 [64]
Acetone 298.15 - 249.9 [63]
Acetone 303.15 - 282.9 [63]
Acetone 304.4 - 271.0 [64]
Acetone 308.15 - 305.3 [63]
Acetone 310.6 - 307.5 [64]
Acetone 313.15 - 344.3 [63]
Acetone 315.3 - 345.2 [64]
Acetone 318.15 - 377.4 [63]
Acetone 319.8 - 380.5 [64]
Acetone 323.15 - 435.1 [63]
Acetone 323.3 - 417.0 [64]
Acetone 326.3 - 451.2 [64]
Amyl Acetate 298.15 - 33.18 [65]
Butyl acetate 298.15 - 47.0 [65]
Diethyl ether 298.15 - 62.95 [65]
Ethanol 274.95 - 79.44 [13]
Ethanol 276.3 - 80.6 [64]
Ethanol 283.15 - 107.8 [63]
Ethanol 288.15 - 138.1 [63]
Ethanol 291.9 - 159.0 [64]
Ethanol 292.45 - 158.2 [13]
Ethanol 293.15 - 167.5 [63]
Ethanol 298.15 - 201.0 [63]
Ethanol 302.4 - 234.0 [64]
Ethanol 303.15 - 244.0 [63]
Ethanol 308.15 - 291.5 [63]
Ethanol 310.0 - 311.0 [64]
Ethanol 313.15 - 343.1 [63]
Ethanol 316.5 - 383.2 [64]
Ethanol 318.15 - 418.2 [63]
Ethanol 321.5 - 458.8 [64]
Ethanol 323.15 - 491.3 [63]
Ethanol 325.9 - 533.4 [64]
Ethanol 330.4 - 606.0 [64]
Ethanol 333.4 - 678.5 [64]
Ethanol 336.6 - 753.2 [64]
Ethyl acetate 275.86 - 29.48 [66]
Ethyl acetate 283.15 - 51.21 [63]
Ethyl acetate 283.66 - 38.84 [66]
Ethyl acetate 288.15 - 60.19 [63]
Ethyl acetate 289.86 - 48.21 [66]
Ethyl acetate 293.15 - 68.89 [63]
Ethyl acetate 296.16 - 59.25 [66]
Ethyl acetate 298.15 - 78.88 [63]
Ethyl acetate 298.15 - 87.85 [65]
Ethyl acetate 302.67 - 72.57 [66]
Ethyl acetate 303.15 - 89.69 [63]
Ethyl acetate 308.15 - 103.7 [63]
Ethyl acetate 308.68 - 88.28 [66]
Ethyl acetate 313.15 - 124.7 [63]
Ethyl acetate 315.16 - 106.7 [66]
Ethyl acetate 318.15 - 141.7 [63]
Ethyl acetate 321.37 - 128.3 [66]
Ethyl acetate 323.15 - 163.7 [63]
Ethyl acetate 327.91 - 153.9 [66]
Heptanol 298.15 - 51.41 [65]
Isoamyl Alcohol 298.15 - 65.19 [65]
Isobutanol 276.36 - 19.6 [66]
Isobutanol 284.46 - 30.14 [66]
Isobutanol 289.27 - 38.71 [66]
Isobutanol 294.3 - 49.31 [66]
Isobutanol 298.15 - 63.82 [65]
Isobutanol 299.16 - 61.78 [66]
Isobutanol 303.65 - 76.83 [66]
Isobutanol 308.26 - 94.49 [66]
Isobutanol 312.61 - 114.9 [66]
Isobutanol 316.87 - 138.7 [66]
Isobutanol 320.96 - 166.4 [66]
Isobutanol 322.96 - 181.4 [66]
Isobutanol 326.57 - 210.0 [66]
Isobutyl Acetate 277.86 - 15.18 [66]
Isobutyl Acetate 281.16 - 17.23 [66]
Isobutyl Acetate 287.78 - 21.72 [66]
Isobutyl Acetate 293.97 - 27.3 [66]
Isobutyl Acetate 300.25 - 33.97 [66]
Isobutyl Acetate 307.15 - 41.99 [66]
Isobutyl Acetate 313.56 - 51.57 [66]
Isobutyl Acetate 320.16 - 63.1 [66]
Isobutyl Acetate 327.15 - 76.85 [66]
Isopropanol 274.9 - 39.81 [13]
Isopropanol 281.6 - 31.4 [64]
Isopropanol 281.7 - 54.4 [13]
Isopropanol 283.75 - 59.77 [13]
Isopropanol 291.8 - 78.0 [64]
Isopropanol 298.15 - 129.3 [65]
Isopropanol 304.1 - 156.0 [64]
Isopropanol 312.9 - 231.0 [64]
Isopropanol 316.1 - 260.7 [64]
Isopropanol 320.4 - 305.5 [64]
Isopropanol 322.7 - 334.3 [64]
Isopropanol 325.8 - 378.7 [64]
Isopropanol 327.7 - 409.1 [64]
Isopropanol 330.2 - 452.7 [64]
Methyl acetate 298.15 - 125.9 [65]
Methyl isobutyl ketone 277.46 - 29.32 [66]
Methyl isobutyl ketone 281.76 - 34.4 [66]
Methyl isobutyl ketone 287.96 - 42.2 [66]
Methyl isobutyl ketone 292.96 - 49.32 [66]
Methyl isobutyl ketone 300.18 - 61.71 [66]
Methyl isobutyl ketone 307.27 - 76.31 [66]
Methyl isobutyl ketone 312.47 - 88.94 [66]
Methyl isobutyl ketone 318.36 - 110.0 [66]
Methyl isobutyl ketone 327.95 - 136.3 [66]
Propylene Glycol 295.7 - 42.4 [64]
Propylene Glycol 301.1 - 62.6 [64]
Propylene Glycol 305.1 - 83.0 [64]
Propylene Glycol 308.2 - 104.0 [64]
Propylene Glycol 313.6 - 143.0 [64]
Propylene Glycol 318.3 - 184.0 [64]
Propylene Glycol 323.7 - 243.0 [64]
Propylene Glycol 327.9 - 301.9 [64]
Propylene Glycol 330.7 - 344.4 [64]
Propylene Glycol 333.9 - 404.2 [64]
Tetrahydrofuran 298.15 - 518.3 [65]
Toluene 321.25 - 13.0 [24]
Toluene 326.65 - 17.0 [24]
Toluene 327.15 - 18.2 [24]
Toluene 327.85 - 18.1 [24]
Toluene 330.15 - 23.1 [24]
tert-Butanol 298.15 - 139.4 [65]
tert-Butyl methyl ether 298.15 - 62.92 [65]

Molecule 3D descriptors

Descriptor Value
PMI1 463.5151
PMI2 659.4347
PMI3 1001.7973
NPR1 0.4627
NPR2 0.6583
RadiusOfGyration 2.4283
InertialShapeFactor 0.0014
Eccentricity 0.8865
Asphericity 0.1973
SpherocityIndex 0.0974
PBF 0.3826