- InChI
- InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7-
- InChI Key
- LYSNVWBBICAAMS-XFFZJAGNSA-N
- Formula
- C12H12O2
- SMILES
- CC(C)C=C1OC(=O)c2ccccc21
- Molecular Weight1
- 188.22
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 55.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -171.76 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.62 | kJ/mol | Joback Calculated Property |
| log10WS | -3.52 | Crippen Calculated Property | |
| logPoct/wat | 2.854 | Crippen Calculated Property | |
| McVol | 148.460 | ml/mol | McGowan Calculated Property |
| Pc | 2992.59 | kPa | Joback Calculated Property |
| I | [2543.00; 2563.00] |
|
|
| I | 2543.00 | NIST | |
| I | 2563.00 | NIST | |
| Tboil | 618.00 | K | Joback Calculated Property |
| Tc | 858.31 | K | Joback Calculated Property |
| Tfus | 376.27 | K | Joback Calculated Property |
| Vc | 0.562 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [370.42; 444.46] | J/mol×K | [618.00; 858.31] |
|
| Cp,gas | 370.42 | J/mol×K | 618.00 | Joback Calculated Property |
| Cp,gas | 385.06 | J/mol×K | 658.05 | Joback Calculated Property |
| Cp,gas | 398.71 | J/mol×K | 698.10 | Joback Calculated Property |
| Cp,gas | 411.42 | J/mol×K | 738.15 | Joback Calculated Property |
| Cp,gas | 423.25 | J/mol×K | 778.20 | Joback Calculated Property |
| Cp,gas | 434.25 | J/mol×K | 818.25 | Joback Calculated Property |
| Cp,gas | 444.46 | J/mol×K | 858.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isobutylidene phthalide.
Sources
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