- InChI
- InChI=1S/C21H32O4/c1-4-5-6-7-8-11-24-19(22)9-10-20(23)25-15-16-12-17-14-18(13-16)21(17,2)3/h9-10,12,17-18H,4-8,11,13-15H2,1-3H3/b10-9+
- InChI Key
- BONXKMQLOFUNQF-MDZDMXLPSA-N
- Formula
- C21H32O4
- SMILES
-
CCCCCCCOC(=O)C=CC(=O)OCC1=CC2C
C(C1)C2(C)C - Molecular Weight1
- 348.48
- 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° | -145.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -668.50 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.10 | kJ/mol | Joback Calculated Property |
| log10WS | -5.11 | Crippen Calculated Property | |
| logPoct/wat | 4.592 | Crippen Calculated Property | |
| McVol | 291.310 | ml/mol | McGowan Calculated Property |
| Pc | 1301.41 | kPa | Joback Calculated Property |
| Inp | [2459.00; 2459.00] |
|
|
| Inp | 2459.00 | NIST | |
| Inp | 2459.00 | NIST | |
| Tboil | 854.08 | K | Joback Calculated Property |
| Tc | 1058.96 | K | Joback Calculated Property |
| Tfus | 530.97 | K | Joback Calculated Property |
| Vc | 1.129 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [947.63; 1059.94] | J/mol×K | [854.08; 1058.96] |
|
| Cp,gas | 947.63 | J/mol×K | 854.08 | Joback Calculated Property |
| Cp,gas | 967.05 | J/mol×K | 888.23 | Joback Calculated Property |
| Cp,gas | 986.00 | J/mol×K | 922.37 | Joback Calculated Property |
| Cp,gas | 1004.63 | J/mol×K | 956.52 | Joback Calculated Property |
| Cp,gas | 1023.07 | J/mol×K | 990.67 | Joback Calculated Property |
| Cp,gas | 1041.46 | J/mol×K | 1024.82 | Joback Calculated Property |
| Cp,gas | 1059.94 | J/mol×K | 1058.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, heptyl myrtenyl ester.
Sources
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