- InChI
- InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3
- InChI Key
- NQBCCNHGJDEUDS-UHFFFAOYSA-N
- Formula
- C13H18O4
- SMILES
-
COC1=CC(=O)C(C(=O)C(C)C)C(=O)C
1(C)C - Molecular Weight1
- 238.28
- 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.
- 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° | -391.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -741.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.72 | kJ/mol | Joback Calculated Property |
| log10WS | -1.71 | Crippen Calculated Property | |
| logPoct/wat | 1.536 | Crippen Calculated Property | |
| McVol | 189.450 | ml/mol | McGowan Calculated Property |
| Pc | 2258.96 | kPa | Joback Calculated Property |
| Inp | [1669.00; 1669.00] |
|
|
| Inp | 1669.00 | NIST | |
| Inp | 1669.00 | NIST | |
| I | [2356.00; 2381.00] |
|
|
| I | 2381.00 | NIST | |
| I | 2356.00 | NIST | |
| I | 2356.00 | NIST | |
| I | 2381.00 | NIST | |
| I | 2381.00 | NIST | |
| I | 2381.00 | NIST | |
| Tboil | 727.59 | K | Joback Calculated Property |
| Tc | 961.49 | K | Joback Calculated Property |
| Tfus | 470.19 | K | Joback Calculated Property |
| Vc | 0.712 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [553.21; 648.02] | J/mol×K | [727.59; 961.49] |
|
| Cp,gas | 553.21 | J/mol×K | 727.59 | Joback Calculated Property |
| Cp,gas | 571.08 | J/mol×K | 766.57 | Joback Calculated Property |
| Cp,gas | 588.07 | J/mol×K | 805.56 | Joback Calculated Property |
| Cp,gas | 604.23 | J/mol×K | 844.54 | Joback Calculated Property |
| Cp,gas | 619.57 | J/mol×K | 883.52 | Joback Calculated Property |
| Cp,gas | 634.16 | J/mol×K | 922.51 | Joback Calculated Property |
| Cp,gas | 648.02 | J/mol×K | 961.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Agglomerone.
Sources
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