- InChI
- InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5?,12-7+
- InChI Key
- CBQXHTWJSZXYSK-DOHVUMKLSA-N
- Formula
- C13H18O
- SMILES
- CC=CC=C1C(C)=CC(=O)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° | 100.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -140.23 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.76 | kJ/mol | Joback Calculated Property |
| log10WS | -3.76 | Crippen Calculated Property | |
| logPoct/wat | 3.434 | Crippen Calculated Property | |
| McVol | 171.840 | ml/mol | McGowan Calculated Property |
| Pc | 2313.61 | kPa | Joback Calculated Property |
| Inp | [1631.00; 1631.00] |
|
|
| Inp | 1631.00 | NIST | |
| Inp | 1631.00 | NIST | |
| Tboil | 599.39 | K | Joback Calculated Property |
| Tc | 830.25 | K | Joback Calculated Property |
| Tfus | 354.33 | K | Joback Calculated Property |
| Vc | 0.650 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [427.35; 522.21] | J/mol×K | [599.39; 830.25] |
|
| Cp,gas | 427.35 | J/mol×K | 599.39 | Joback Calculated Property |
| Cp,gas | 445.16 | J/mol×K | 637.87 | Joback Calculated Property |
| Cp,gas | 462.00 | J/mol×K | 676.34 | Joback Calculated Property |
| Cp,gas | 478.00 | J/mol×K | 714.82 | Joback Calculated Property |
| Cp,gas | 493.28 | J/mol×K | 753.29 | Joback Calculated Property |
| Cp,gas | 507.98 | J/mol×K | 791.77 | Joback Calculated Property |
| Cp,gas | 522.21 | J/mol×K | 830.25 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,6,8-Megastigmatrien-3-one, isomer # 2.
Sources
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