- InChI
- InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
- InChI Key
- ILHLUZUMRJQEAH-UHFFFAOYSA-N
- Formula
- C9H8O2
- SMILES
- O=C1Cc2ccccc2CO1
- Molecular Weight1
- 148.16
- Other Names
-
- 1,4-dihydro-3H-2-benzopyran-3-one
- 3-Isochromanone
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical 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 | -202.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.27 | kJ/mol | Experimental and computational thermochemistry of the isomers: Chromanone, 3-isochromanone, and dihydrocoumarin |
| ΔsubH° | 97.30 ± 1.40 | kJ/mol | NIST |
| ΔvapH° | 68.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.286 | Crippen Calculated Property | |
| McVol | 110.490 | ml/mol | McGowan Calculated Property |
| Pc | 3796.32 | kPa | Joback Calculated Property |
| Tboil | 565.79 | K | Relay (1.0) Calculated Property |
| Tc | 807.89 | K | Relay (1.0) Calculated Property |
| Tfus | 333.10 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 |
| ΔfusH | 18.30 | kJ/mol | 355.90 | NIST |
Similar Compounds
Find more compounds similar to 3H-2-Benzopyran-3-one, 1,4-dihydro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Experimental and computational thermochemistry of the isomers: Chromanone, 3-isochromanone, and dihydrocoumarin
- Joback Method
- McGowan Method
- NIST Webbook
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