- 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
- CAS
- 4385-35-7
- Other Names
-
- 1,4-dihydro-3H-2-benzopyran-3-one
- 3-Isochromanone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -24.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -186.75 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.27 | kJ/mol | Experim... |
| ΔsubH° | 97.30 ± 1.40 | kJ/mol | NIST |
| ΔvapH° | 47.72 | kJ/mol | Joback Calculated Property |
| log10WS | -1.91 | Crippen Calculated Property | |
| logPoct/wat | 1.286 | Crippen Calculated Property | |
| McVol | 110.490 | ml/mol | McGowan Calculated Property |
| Pc | 4151.61 | kPa | Joback Calculated Property |
| Tboil | 547.43 | K | Joback Calculated Property |
| Tc | 799.04 | K | Joback Calculated Property |
| Tfus | 343.58 | K | Joback Calculated Property |
| Vc | 0.409 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [251.63; 321.13] | J/mol×K | [547.43; 799.04] | 
|
| Cp,gas | 251.63 | J/mol×K | 547.43 | Joback Calculated Property |
| Cp,gas | 265.51 | J/mol×K | 589.36 | Joback Calculated Property |
| Cp,gas | 278.43 | J/mol×K | 631.30 | Joback Calculated Property |
| Cp,gas | 290.42 | J/mol×K | 673.23 | Joback Calculated Property |
| Cp,gas | 301.51 | J/mol×K | 715.17 | Joback Calculated Property |
| Cp,gas | 311.73 | J/mol×K | 757.10 | Joback Calculated Property |
| Cp,gas | 321.13 | J/mol×K | 799.04 | 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
- 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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