- InChI
- InChI=1S/C8H12O3/c1-6(2)4-7(5-9)8(10)11-3/h4-5,9H,1-3H3/b7-5+
- InChI Key
- FTXSRGLQMZZFQL-FNORWQNLSA-N
- Formula
- C8H12O3
- SMILES
- COC(=O)C(C=C(C)C)=CO
- Molecular Weight1
- 156.18
- CAS
- 90199-77-2
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (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 |
|---|---|---|---|
| ω | 0.5944 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -523.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.59 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.567 | Crippen Calculated Property | |
| McVol | 128.290 | ml/mol | McGowan Calculated Property |
| Pc | 3173.97 | kPa | Joback Calculated Property |
| Tboil | 502.81 | K | Relay (1.0) Calculated Property |
| Tc | 679.57 | K | Relay (1.0) Calculated Property |
| Tfus | 312.35 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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 |
|---|---|---|---|---|
| Cp,gas | [291.51; 345.05] | J/mol×K | [541.12; 726.77] | 
|
| Cp,gas | 291.51 | J/mol×K | 541.12 | Joback Calculated Property |
| Cp,gas | 301.73 | J/mol×K | 572.06 | Joback Calculated Property |
| Cp,gas | 311.40 | J/mol×K | 603.00 | Joback Calculated Property |
| Cp,gas | 320.54 | J/mol×K | 633.95 | Joback Calculated Property |
| Cp,gas | 329.18 | J/mol×K | 664.89 | Joback Calculated Property |
| Cp,gas | 337.34 | J/mol×K | 695.83 | Joback Calculated Property |
| Cp,gas | 345.05 | J/mol×K | 726.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pentenoic acid, 2-hydroxymethylene-4-methyl-, methyl ester.
Sources
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