- InChI
- InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3
- InChI Key
- KYEZYLFPHRVFBF-UHFFFAOYSA-N
- Formula
- C12H18O2
- SMILES
- CCOC(=O)C1=C(C)C=CCC1(C)C
- Molecular Weight1
- 194.27
- CAS
- 35044-59-8
- Other Names
-
- Ethyl safranate
- Ethyl 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxylate
- Ethyle safranate
- ethyl 2,6,6-trimethylcyclohexa-1,3-ene-1-carboxylate
- 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° | -124.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -373.63 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.65 | kJ/mol | Joback Calculated Property |
| log10WS | -3.07 | Crippen Calculated Property | |
| logPoct/wat | 2.852 | Crippen Calculated Property | |
| McVol | 167.920 | ml/mol | McGowan Calculated Property |
| Pc | 2421.88 | kPa | Joback Calculated Property |
| Inp | [1434.00; 1434.00] |
|
|
| Inp | 1434.00 | NIST | |
| Inp | 1434.00 | NIST | |
| I | [1981.00; 1981.00] |
|
|
| I | 1981.00 | NIST | |
| I | 1981.00 | NIST | |
| I | 1981.00 | NIST | |
| Tboil | 578.32 | K | Joback Calculated Property |
| Tc | 791.31 | K | Joback Calculated Property |
| Tfus | 355.00 | K | Joback Calculated Property |
| Vc | 0.634 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [413.75; 499.70] | J/mol×K | [578.32; 791.31] |
|
| Cp,gas | 413.75 | J/mol×K | 578.32 | Joback Calculated Property |
| Cp,gas | 429.91 | J/mol×K | 613.82 | Joback Calculated Property |
| Cp,gas | 445.22 | J/mol×K | 649.32 | Joback Calculated Property |
| Cp,gas | 459.76 | J/mol×K | 684.81 | Joback Calculated Property |
| Cp,gas | 473.63 | J/mol×K | 720.31 | Joback Calculated Property |
| Cp,gas | 486.91 | J/mol×K | 755.81 | Joback Calculated Property |
| Cp,gas | 499.70 | J/mol×K | 791.31 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester.
Sources
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