- InChI
- InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
- InChI Key
- WNZQDUSMALZDQF-UHFFFAOYSA-N
- Formula
- C8H6O2
- SMILES
- O=C1OCc2ccccc21
- Molecular Weight1
- 134.13
- CAS
- 87-41-2
- Other Names
-
- 1-Phthalanone
- 2-Benzofuran-1(3h)-one
- 2-Hydroxymethylbenzoic acid, «gamma»-lactone
- Phthalolactone
- phthalide
- ω : Acentric Factor.
- 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).
- ΔfH°solid : Solid phase 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).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 |
|---|---|---|---|
| ω | 0.4518 | Relay (1.0) Calculated Property | |
| ΔfG° | -20.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -210.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -366.00 | kJ/mol | NIST |
| ΔfusH° | 14.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.357 | Crippen Calculated Property | |
| McVol | 96.400 | ml/mol | McGowan Calculated Property |
| Pc | 4559.21 | kPa | Joback Calculated Property |
| Inp | [231.37; 2021.00] |
|
|
| Inp | 2021.00 | NIST | |
| Inp | 2000.00 | NIST | |
| Inp | 231.37 | NIST | |
| I | 2356.00 | NIST | |
| Tboil | 563.20 | K | NIST |
| Tc | 787.76 | K | Relay (1.0) Calculated Property |
| Tfus | 346.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.361 | m3/kmol | Relay (1.0) 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 | [59.30; 88.40] | kJ/mol | [298.15; 465.50] |
|
| ΔvapH | 88.40 | kJ/mol | 298.15 | The effect of ketone groups on the energetic properties of phthalan derivatives |
| ΔvapH | 59.30 | kJ/mol | 465.50 | NIST |
Similar Compounds
Find more compounds similar to 1(3H)-Isobenzofuranone.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- The effect of ketone groups on the energetic properties of phthalan derivatives
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.