- InChI
- InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H
- InChI Key
- UUISWLJHAJBRAA-UHFFFAOYSA-N
- Formula
- C8H4O3
- SMILES
- O=C1Oc2ccccc2C1=O
- Molecular Weight1
- 148.12
- CAS
- 4732-72-3
- Other Names
-
- Coumarandione
- 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).
- IE : Ionization energy (eV).
- 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).
- 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° | -143.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -297.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.57 | kJ/mol | Joback Calculated Property |
| IE | 9.65 ± 0.05 | eV | NIST |
| log10WS | -1.50 | Crippen Calculated Property | |
| logPoct/wat | 0.788 | Crippen Calculated Property | |
| McVol | 97.970 | ml/mol | McGowan Calculated Property |
| Pc | 4782.59 | kPa | Joback Calculated Property |
| Tboil | 588.10 | K | Joback Calculated Property |
| Tc | 850.92 | K | Joback Calculated Property |
| Tfus | 407.00 | K | NIST |
| Vc | 0.368 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [226.20; 282.16] | J/mol×K | [588.10; 850.92] | 
|
| Cp,gas | 226.20 | J/mol×K | 588.10 | Joback Calculated Property |
| Cp,gas | 237.41 | J/mol×K | 631.90 | Joback Calculated Property |
| Cp,gas | 247.88 | J/mol×K | 675.71 | Joback Calculated Property |
| Cp,gas | 257.60 | J/mol×K | 719.51 | Joback Calculated Property |
| Cp,gas | 266.56 | J/mol×K | 763.31 | Joback Calculated Property |
| Cp,gas | 274.75 | J/mol×K | 807.11 | Joback Calculated Property |
| Cp,gas | 282.16 | J/mol×K | 850.92 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [415.00; 415.20] | K | [2.30; 2.30] |
|
| Tboilr | 415.20 | K | 2.30 | NIST |
| Tboilr | 415.00 | K | 2.30 | NIST |
Similar Compounds
Find more compounds similar to 2,3-Benzofurandione.
Sources
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