- InChI
- InChI=1S/C13H18O4/c1-5-7-11(4)17-13(15)9-8-12(14)16-10(3)6-2/h2,8-11H,5,7H2,1,3-4H3/b9-8+
- InChI Key
- DDRZURWLGFNVFB-CMDGGOBGSA-N
- Formula
- C13H18O4
- SMILES
- C#CC(C)OC(=O)C=CC(=O)OC(C)CCC
- Molecular Weight1
- 238.28
- 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.
- 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 | 0.5827 | Relay (1.0) Calculated Property | |
| ΔfG° | -110.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -596.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.839 | Crippen Calculated Property | |
| McVol | 196.010 | ml/mol | McGowan Calculated Property |
| Pc | 2147.32 | kPa | Joback Calculated Property |
| Inp | [1530.00; 1530.00] |
|
|
| Inp | 1530.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Tboil | 511.89 | K | Relay (1.0) Calculated Property |
| Tc | 686.74 | K | Relay (1.0) Calculated Property |
| Tfus | 277.51 | K | Relay (1.0) Calculated Property |
| Vc | 0.683 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [502.83; 576.50] | J/mol×K | [642.82; 841.24] |
|
| Cp,gas | 502.83 | J/mol×K | 642.82 | Joback Calculated Property |
| Cp,gas | 516.95 | J/mol×K | 675.89 | Joback Calculated Property |
| Cp,gas | 530.30 | J/mol×K | 708.96 | Joback Calculated Property |
| Cp,gas | 542.92 | J/mol×K | 742.03 | Joback Calculated Property |
| Cp,gas | 554.81 | J/mol×K | 775.10 | Joback Calculated Property |
| Cp,gas | 566.00 | J/mol×K | 808.17 | Joback Calculated Property |
| Cp,gas | 576.50 | J/mol×K | 841.24 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-pentyl but-3-yn-2-yl ester.
Sources
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