Input interpretation
aspirin | isobutylbenzene
Chemical names and formulas
| aspirin | isobutylbenzene formula | (CH_3CO_2)C_6H_4CO_2H | C_6H_5CH_2CH(CH_3)_2 Hill formula | C_9H_8O_4 | C_10H_14 name | aspirin | isobutylbenzene IUPAC name | 2-acetyloxybenzoic acid | isobutylbenzene alternate names | 2-(acetyloxy)benzoic acid | acenterine | acetosal | benzoic acid, 2-(acetyloxy)- | 1-phenyl-2-methylpropane | 2-methyl-1-phenylpropane | (2-methylpropyl)benzene | 2-methylpropylbenzene | benzene, (2-methylpropyl)- | benzene, isobutyl- mass fractions | C (carbon) 60% | H (hydrogen) 4.48% | O (oxygen) 35.5% | C (carbon) 89.5% | H (hydrogen) 10.5%
Structure diagrams
| aspirin | isobutylbenzene vertex count | 13 | 10 edge count | 14 | 10 Schultz index | 981 | 526 Wiener index | 246 | 126 Hosoya index | 335 | 96 Balaban index | 2.462 | 2.131
3D structure
3D structure
Basic properties
| aspirin | isobutylbenzene molar mass | 180.16 g/mol | 134.22 g/mol phase | solid (at STP) | liquid (at STP) melting point | 140 °C | -51 °C boiling point | 140 °C | 170 °C density | 1.39 g/cm^3 | 0.853 g/cm^3 solubility in water | | insoluble
Units
Hydrophobicity and permeability properties
| aspirin | isobutylbenzene experimental LogP hydrophobicity | 1.4 | predicted LogP hydrophobicity | 1.43 | 4.13 predicted LogS | -2.09 | -4.19 experimental Caco-2 permeability | -5.06 |
Drug interactions
aspirin | acenocoumarol | acetazolamide | acetohexamide | anisindione | betamethasone | chlorpropamide | cortisone acetate | dexamethasone | dichlorphenamide | dicumarol | fludrocortisone | ginkgo biloba | glyburide | gliclazide | glipizide | glisoxepide | glycodiazine | griseofulvin | heparin | hydrocortisone | ... (total: 42)
Liquid properties
| isobutylbenzene density | 0.853 g/cm^3 vapor pressure | 4.199 mmHg dynamic viscosity | 0.00105 Pa s surface tension | 0.02751 N/m refractive index | 1.486
Units
Thermodynamic properties
| aspirin | isobutylbenzene molar heat of vaporization | 106.4 kJ/mol (kilojoules per mole) | 39.5 kJ/mol (kilojoules per mole) specific heat of vaporization | 0.5906 kJ/g (kilojoules per gram) | 0.294 kJ/g (kilojoules per gram) molar heat of combustion | 3927 kJ/mol (kilojoules per mole) | molar heat of fusion | 19.3 kJ/mol (kilojoules per mole) | 12.5 kJ/mol (kilojoules per mole) specific heat of fusion | 0.1071 kJ/g (kilojoules per gram) | 0.09313 kJ/g (kilojoules per gram) critical temperature | | 650 K (kelvins) critical pressure | | 3.05 MPa (megapascals)
Solid properties
| aspirin density | 1.39 g/cm^3 vapor pressure | 3×10^-5 mmHg refractive index | 1.5623
Units
Chemical identifiers
| aspirin | isobutylbenzene CAS number | 50-78-2 | 538-93-2 Beilstein number | 779271 | 1852218 PubChem CID number | 2244 | 10870 PubChem SID number | 4594 | 24847136 SMILES identifier | CC(=O)OC1=CC=CC=C1C(=O)O | CC(C)CC1=CC=CC=C1