- InChI
- InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
- InChI Key
- VMUXSMXIQBNMGZ-UHFFFAOYSA-N
- Formula
- C9H8O2
- SMILES
- O=C1CCc2ccccc2O1
- Molecular Weight1
- 148.16
- Other Names
-
- 1,2-Benzodihydropyrone
- 1,2-benzodihydropyrone (dihydrocoumarin)
- 2-Chromanone
- 3,4-Dihydro-2H-1-benzopyran-2-one
- 3,4-Dihydrocoumarin
- Benzodihydropyrone
- Benzopyranone, dihydro-
- Chroman, 2-oxo-
- Coumarin, 3,4-dihydro-
- Dihydrobenzopyrone
- Hydrocinnamic acid, o-hydroxy-, «delta»-lactone
- Melilotin
- Melilotine
- Melilotol
- NCI-C55890
- USAF DO-12
- dihydrocoumarin
- hydrocoumarin
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -213.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.90 ± 0.50 | kJ/mol | NIST |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.538 | Crippen Calculated Property | |
| McVol | 110.490 | ml/mol | McGowan Calculated Property |
| Inp | [1350.00; 1398.00] |
|
|
| Inp | 1398.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1398.00 | NIST | |
| Inp | 1361.00 | NIST | |
| I | [2269.00; 2314.00] |
|
|
| I | 2269.00 | NIST | |
| I | Outlier 2314.00 | NIST | |
| I | 2286.00 | NIST | |
| I | 2290.00 | NIST | |
| I | 2286.00 | NIST | |
| I | 2286.00 | NIST | |
| I | 2286.00 | NIST | |
| I | 2269.00 | NIST | |
| Tboil | 545.20 | K | NIST |
| Tfus | 311.80 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [236.88; 297.27] | J/mol×K | [502.54; 726.01] |
|
| Cp,gas | 236.88 | J/mol×K | 502.54 | Joback Calculated Property |
| Cp,gas | 249.09 | J/mol×K | 539.78 | Joback Calculated Property |
| Cp,gas | 260.36 | J/mol×K | 577.03 | Joback Calculated Property |
| Cp,gas | 270.75 | J/mol×K | 614.27 | Joback Calculated Property |
| Cp,gas | 280.33 | J/mol×K | 651.52 | Joback Calculated Property |
| Cp,gas | 289.14 | J/mol×K | 688.76 | Joback Calculated Property |
| Cp,gas | 297.27 | J/mol×K | 726.01 | Joback Calculated Property |
| η | [0.0004695; 0.0019616] | Pa×s | [298.16; 502.54] |
|
| η | 0.0019616 | Pa×s | 298.16 | Joback Calculated Property |
| η | 0.0013679 | Pa×s | 332.22 | Joback Calculated Property |
| η | 0.0010201 | Pa×s | 366.29 | Joback Calculated Property |
| η | 0.0007996 | Pa×s | 400.35 | Joback Calculated Property |
| η | 0.0006512 | Pa×s | 434.41 | Joback Calculated Property |
| η | 0.0005464 | Pa×s | 468.48 | Joback Calculated Property |
| η | 0.0004695 | Pa×s | 502.54 | Joback Calculated Property |
| ΔvapH | 69.90 | kJ/mol | 298.15 | Experimental and computational thermochemistry of the isomers: Chromanone, 3-isochromanone, and dihydrocoumarin |
Similar Compounds
Find more compounds similar to 2H-1-Benzopyran-2-one, 3,4-dihydro-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Experimental and computational thermochemistry of the isomers: Chromanone, 3-isochromanone, and dihydrocoumarin
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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that the value is more than 2 standard deviations away from the
property mean.
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