- InChI
- InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
- InChI Key
- ACZGCWSMSTYWDQ-UHFFFAOYSA-N
- Formula
- C8H6O2
- SMILES
- O=C1Cc2ccccc2O1
- Molecular Weight1
- 134.13
- CAS
- 553-86-6
- Other Names
-
- (3H)-benzofuran-2-one
- .alpha.-coumaranone
- 2(3H)-Benzofuranone
- 2-Coumaronone
- 2-benzofuranone
- 2-coumarone
- 3H-benzofuran-2-one
- Benzofuranone
- benzo[b]furan-2(3H)-one
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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° | -20.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -159.95 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.32 | kJ/mol | Joback Calculated Property |
| log10WS | -1.65 | Crippen Calculated Property | |
| logPoct/wat | 1.148 | Crippen Calculated Property | |
| McVol | 96.400 | ml/mol | McGowan Calculated Property |
| Pc | 4559.21 | kPa | Joback Calculated Property |
| Inp | [1250.00; 1289.00] |
|
|
| Inp | 1289.00 | NIST | |
| Inp | 1250.00 | NIST | |
| I | 2352.00 | NIST | |
| Tboil | [520.00; 522.20] | K |
|
| Tboil | 522.20 | K | NIST |
| Tboil | 520.00 ± 2.00 | K | NIST |
| Tc | 767.66 | K | Joback Calculated Property |
| Tfus | 301.60 | K | NIST |
| Vc | 0.361 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [208.42; 267.50] | J/mol×K | [520.28; 767.66] |
|
| Cp,gas | 208.42 | J/mol×K | 520.28 | Joback Calculated Property |
| Cp,gas | 220.19 | J/mol×K | 561.51 | Joback Calculated Property |
| Cp,gas | 231.14 | J/mol×K | 602.74 | Joback Calculated Property |
| Cp,gas | 241.30 | J/mol×K | 643.97 | Joback Calculated Property |
| Cp,gas | 250.73 | J/mol×K | 685.20 | Joback Calculated Property |
| Cp,gas | 259.45 | J/mol×K | 726.43 | Joback Calculated Property |
| Cp,gas | 267.50 | J/mol×K | 767.66 | Joback Calculated Property |
| ΔvapH | 78.70 | kJ/mol | 298.15 | Energet... |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 326.00 | K | 0.01 | NIST |
Similar Compounds
Find more compounds similar to 2-Coumaranone.
Sources
- Crippen Method
- Crippen Method
- Energetics of 2- and 3-coumaranone isomers: A combined calorimetric and computational study
- Joback Method
- McGowan Method
- NIST Webbook
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