- InChI
- InChI=1S/C12H12O3/c1-4-9(2)15-12(13)10-6-5-7-11(8-10)14-3/h1,5-9H,2-3H3
- InChI Key
- LZYKATSAEGECCP-UHFFFAOYSA-N
- Formula
- C12H12O3
- SMILES
- C#CC(C)OC(=O)c1cccc(OC)c1
- Molecular Weight1
- 204.22
- 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).
- 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).
- 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 | 0.5294 | Relay (1.0) Calculated Property | |
| ΔfG° | 34.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -223.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.874 | Crippen Calculated Property | |
| McVol | 160.890 | ml/mol | McGowan Calculated Property |
| Pc | 2862.74 | kPa | Joback Calculated Property |
| Tboil | 546.19 | K | Relay (1.0) Calculated Property |
| Tc | 744.18 | K | Relay (1.0) Calculated Property |
| Tfus | 295.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.566 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [378.62; 448.81] | J/mol×K | [594.01; 817.42] | 
|
| Cp,gas | 378.62 | J/mol×K | 594.01 | Joback Calculated Property |
| Cp,gas | 392.31 | J/mol×K | 631.25 | Joback Calculated Property |
| Cp,gas | 405.19 | J/mol×K | 668.48 | Joback Calculated Property |
| Cp,gas | 417.27 | J/mol×K | 705.72 | Joback Calculated Property |
| Cp,gas | 428.56 | J/mol×K | 742.95 | Joback Calculated Property |
| Cp,gas | 439.07 | J/mol×K | 780.19 | Joback Calculated Property |
| Cp,gas | 448.81 | J/mol×K | 817.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Anisic acid, but-3-yn-2-yl ester.
Sources
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