- InChI
- InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
- InChI Key
- SWAMOIJQDQZLRX-UHFFFAOYSA-N
- Formula
- C12H14O3
- SMILES
- CCCCC(=O)c1ccccc1C(=O)O
- Molecular Weight1
- 206.24
- CAS
- 550-37-8
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Inp : Non-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° | -241.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -443.34 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.42 | kJ/mol | Joback Calculated Property |
| log10WS | -3.45 | Crippen Calculated Property | |
| logPoct/wat | 2.758 | Crippen Calculated Property | |
| McVol | 165.190 | ml/mol | McGowan Calculated Property |
| Pc | 2966.57 | kPa | Joback Calculated Property |
| Inp | [2004.80; 2004.80] |
|
|
| Inp | 2004.80 | NIST | |
| Inp | 2004.80 | NIST | |
| Tboil | 705.54 | K | Joback Calculated Property |
| Tc | 908.35 | K | Joback Calculated Property |
| Tfus | 424.62 | K | Joback Calculated Property |
| Vc | 0.630 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [437.96; 494.91] | J/mol×K | [705.54; 908.35] |
|
| Cp,gas | 437.96 | J/mol×K | 705.54 | Joback Calculated Property |
| Cp,gas | 449.14 | J/mol×K | 739.34 | Joback Calculated Property |
| Cp,gas | 459.60 | J/mol×K | 773.14 | Joback Calculated Property |
| Cp,gas | 469.38 | J/mol×K | 806.95 | Joback Calculated Property |
| Cp,gas | 478.50 | J/mol×K | 840.75 | Joback Calculated Property |
| Cp,gas | 487.00 | J/mol×K | 874.55 | Joback Calculated Property |
| Cp,gas | 494.91 | J/mol×K | 908.35 | Joback Calculated Property |
| η | [0.0000567; 0.0017112] | Pa×s | [424.62; 705.54] |
|
| η | 0.0017112 | Pa×s | 424.62 | Joback Calculated Property |
| η | 0.0007314 | Pa×s | 471.44 | Joback Calculated Property |
| η | 0.0003645 | Pa×s | 518.26 | Joback Calculated Property |
| η | 0.0002038 | Pa×s | 565.08 | Joback Calculated Property |
| η | 0.0001246 | Pa×s | 611.90 | Joback Calculated Property |
| η | 0.0000817 | Pa×s | 658.72 | Joback Calculated Property |
| η | 0.0000567 | Pa×s | 705.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ligusticumic acid.
Sources
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