- InChI
- InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+
- InChI Key
- SSDLCRAPQKJETK-CSKARUKUSA-N
- Formula
- C12H18O
- SMILES
- CC(=O)C=C(C)C1CC=C(C)CC1
- Molecular Weight1
- 178.27
- CAS
- 69401-36-1
- 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° | 37.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -195.53 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.47 | kJ/mol | Joback Calculated Property |
| log10WS | -3.49 | Crippen Calculated Property | |
| logPoct/wat | 3.268 | Crippen Calculated Property | |
| McVol | 162.050 | ml/mol | McGowan Calculated Property |
| Pc | 2441.06 | kPa | Joback Calculated Property |
| Inp | [1443.00; 1453.10] |
|
|
| Inp | 1453.10 | NIST | |
| Inp | 1443.00 | NIST | |
| Inp | 1453.10 | NIST | |
| Tboil | 555.56 | K | Joback Calculated Property |
| Tc | 772.79 | K | Joback Calculated Property |
| Tfus | 276.55 | K | Joback Calculated Property |
| Vc | 0.614 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [388.81; 482.26] | J/mol×K | [555.56; 772.79] |
|
| Cp,gas | 388.81 | J/mol×K | 555.56 | Joback Calculated Property |
| Cp,gas | 406.94 | J/mol×K | 591.77 | Joback Calculated Property |
| Cp,gas | 423.98 | J/mol×K | 627.97 | Joback Calculated Property |
| Cp,gas | 439.99 | J/mol×K | 664.18 | Joback Calculated Property |
| Cp,gas | 455.01 | J/mol×K | 700.38 | Joback Calculated Property |
| Cp,gas | 469.08 | J/mol×K | 736.59 | Joback Calculated Property |
| Cp,gas | 482.26 | J/mol×K | 772.79 | Joback Calculated Property |
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)
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Sources
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