- InChI
- InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3/b7-5-
- InChI Key
- JGBBQKAJVHEQJM-ALCCZGGFSA-N
- Formula
- C13H18O
- SMILES
- CC=CC(=O)C1C(C)=CC=CC1(C)C
- Molecular Weight1
- 190.28
- 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.
- 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° | 71.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -153.70 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.45 | kJ/mol | Joback Calculated Property |
| log10WS | -3.52 | Crippen Calculated Property | |
| logPoct/wat | 3.290 | Crippen Calculated Property | |
| McVol | 171.840 | ml/mol | McGowan Calculated Property |
| Pc | 2318.07 | kPa | Joback Calculated Property |
| Inp | 1352.00 | NIST | |
| Tboil | 573.29 | K | Joback Calculated Property |
| Tc | 793.42 | K | Joback Calculated Property |
| Tfus | 322.20 | K | Joback Calculated Property |
| Vc | 0.651 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [418.67; 510.21] | J/mol×K | [573.29; 793.42] | 
|
| Cp,gas | 418.67 | J/mol×K | 573.29 | Joback Calculated Property |
| Cp,gas | 436.18 | J/mol×K | 609.98 | Joback Calculated Property |
| Cp,gas | 452.61 | J/mol×K | 646.67 | Joback Calculated Property |
| Cp,gas | 468.10 | J/mol×K | 683.35 | Joback Calculated Property |
| Cp,gas | 482.77 | J/mol×K | 720.04 | Joback Calculated Property |
| Cp,gas | 496.77 | J/mol×K | 756.73 | Joback Calculated Property |
| Cp,gas | 510.21 | J/mol×K | 793.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (Z)-«alpha»-Damascenone.
Sources
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