- 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).
- η : Dynamic viscosity (Pa×s).
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfusH° | 15.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.148 | Crippen Calculated Property | |
| McVol | 96.400 | ml/mol | McGowan 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 |
| Tfus | 301.60 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 |
|---|---|---|---|---|
| ΔvapH | 78.70 | kJ/mol | 298.15 | Energetics of 2- and 3-coumaranone isomers: A combined calorimetric and computational study |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 326.00 | K | 0.01 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [120.90; 288.12] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -4.45200e+01 | |||
| Coefficient B | 7.67200e-01 | |||
| Coefficient C | -6.49360e-04 | |||
| Coefficient D | 2.14800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 120.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 155.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 183.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 207.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 227.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 243.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 257.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 268.85 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 278.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 288.12 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013669; 0.0005387] | Pa×s | [301.60; 485.77] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -9.05116e+00 | |||
| Coefficient B | 7.40710e+02 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 301.60 | |||
| Temperature range, max. | 485.77 | |||
| η | 0.0013669 | Pa×s | 301.60 | Calculated Property |
| η | 0.0011694 | Pa×s | 322.06 | Calculated Property |
| η | 0.0010193 | Pa×s | 342.53 | Calculated Property |
| η | 0.0009023 | Pa×s | 362.99 | Calculated Property |
| η | 0.0008092 | Pa×s | 383.45 | Calculated Property |
| η | 0.0007337 | Pa×s | 403.92 | Calculated Property |
| η | 0.0006716 | Pa×s | 424.38 | Calculated Property |
| η | 0.0006198 | Pa×s | 444.85 | Calculated Property |
| η | 0.0005761 | Pa×s | 465.31 | Calculated Property |
| η | 0.0005387 | Pa×s | 485.77 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Coumaranone.
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
- Energetics of 2- and 3-coumaranone isomers: A combined calorimetric and computational study
- Joback Method
- McGowan Method
- NIST Webbook
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