- InChI
- InChI=1S/C12H18O/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7,9H,4,6,8H2,1-3H3/b7-5+
- InChI Key
- FLOPAOUVAMIAJN-FNORWQNLSA-N
- Formula
- C12H18O
- SMILES
- CC1=C(C=CC=O)C(C)(C)CCC1
- Molecular Weight1
- 178.27
- CAS
- 4951-40-0
- Other Names
-
- 3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-propenal
- 2-Propenal, 3-(2,6,6-trimethylcyclohexen-1-yl)
- 3-(2,6,6-Trimethylcyclohexen-1-yl)-prop-2-enal
- 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)acrylaldehyde
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.3478 | Relay (... Calculated Property | |
| ΔfG° | 60.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -169.14 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 15.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.45 | kJ/mol | Relay (... Calculated Property |
| IE | 8.82 | eV | Relay (... Calculated Property |
| log10WS | -2.78 | Relay (... Calculated Property | |
| logPoct/wat | 3.268 | Crippen Calculated Property | |
| McVol | 162.050 | ml/mol | McGowan Calculated Property |
| Pc | 2530.27 | kPa | Joback Calculated Property |
| Inp | [1329.00; 1336.00] |
|
|
| Inp | 1329.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1330.00 | NIST | |
| Inp | 1336.00 | NIST | |
| I | [1920.00; 1952.00] |
|
|
| I | 1920.00 | NIST | |
| I | 1952.00 | NIST | |
| I | 1952.00 | NIST | |
| Tboil | 512.76 | K | Relay (... Calculated Property |
| Tc | 729.39 | K | Relay (... Calculated Property |
| Tfus | 268.51 | K | Relay (... Calculated Property |
| Vc | 0.537 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [388.59; 476.92] | J/mol×K | [555.69; 773.51] |
|
| Cp,gas | 388.59 | J/mol×K | 555.69 | Joback Calculated Property |
| Cp,gas | 405.48 | J/mol×K | 591.99 | Joback Calculated Property |
| Cp,gas | 421.34 | J/mol×K | 628.30 | Joback Calculated Property |
| Cp,gas | 436.28 | J/mol×K | 664.60 | Joback Calculated Property |
| Cp,gas | 450.45 | J/mol×K | 700.90 | Joback Calculated Property |
| Cp,gas | 463.95 | J/mol×K | 737.21 | Joback Calculated Property |
| Cp,gas | 476.92 | J/mol×K | 773.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propenal, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.
Sources
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