- InChI
- InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+
- InChI Key
- WMBOCUXXNSOQHM-DHZHZOJOSA-N
- Formula
- C12H12O2
- SMILES
- CCCC=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).
- 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 |
|---|---|---|---|
| ΔfG° | 58.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -166.48 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.01 | kJ/mol | Joback Calculated Property |
| log10WS | -3.76 | Crippen Calculated Property | |
| logPoct/wat | 2.998 | Crippen Calculated Property | |
| McVol | 148.460 | ml/mol | McGowan Calculated Property |
| Pc | 2966.57 | kPa | Joback Calculated Property |
| Inp | [1698.00; 1741.00] |
|
|
| Inp | 1741.00 | NIST | |
| Inp | 1717.00 | NIST | |
| Inp | 1698.00 | NIST | |
| Inp | 1714.00 | NIST | |
| Inp | 1741.00 | NIST | |
| I | [2609.00; 2609.00] |
|
|
| I | 2609.00 | NIST | |
| I | 2609.00 | NIST | |
| Tboil | 618.44 | K | Joback Calculated Property |
| Tc | 853.60 | K | Joback Calculated Property |
| Tfus | 391.27 | K | Joback Calculated Property |
| Vc | 0.569 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [369.95; 442.57] | J/mol×K | [618.44; 853.60] |
|
| Cp,gas | 369.95 | J/mol×K | 618.44 | Joback Calculated Property |
| Cp,gas | 384.23 | J/mol×K | 657.63 | Joback Calculated Property |
| Cp,gas | 397.57 | J/mol×K | 696.83 | Joback Calculated Property |
| Cp,gas | 410.03 | J/mol×K | 736.02 | Joback Calculated Property |
| Cp,gas | 421.65 | J/mol×K | 775.21 | Joback Calculated Property |
| Cp,gas | 432.48 | J/mol×K | 814.40 | Joback Calculated Property |
| Cp,gas | 442.57 | J/mol×K | 853.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Z)-Ligustilide.
Sources
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