- InChI
- InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3
- InChI Key
- VIMXTGUGWLAOFZ-UHFFFAOYSA-N
- Formula
- C12H20O2
- SMILES
- CCOC(=O)C1C(C=C(C)C)C1(C)C
- Molecular Weight1
- 196.29
- CAS
- 97-41-6
- Other Names
-
- 2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid ethyl ester
- Chrysanthemum-monocarboxlic acid ethyl ester
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, ethyl ester
- Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ethyl ester
- Ethyl chrysanthemumate
- ethyl 2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion 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).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 24.08 | kJ/mol | Joback Calculated Property |
| log10WS | -3.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.788 | Crippen Calculated Property | |
| McVol | 172.220 | ml/mol | McGowan Calculated Property |
| Tfus | 271.86 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [385.20; 392.00] | K | [1.30; 2.00] |
|
| Tboilr | 385.20 | K | 1.30 | NIST |
| Tboilr | 392.00 ± 1.00 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [239.69; 616.06] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -8.48390e+01 | |||
| Coefficient B | 1.49880e+00 | |||
| Coefficient C | -1.26250e-03 | |||
| Coefficient D | 4.64600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 239.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 307.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 366.19 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 415.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 458.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 495.32 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 528.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 558.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 586.98 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 616.06 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethyl chrysanthemate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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