- InChI
- InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(2)3/h15-16,20H,4-12,17-19H2,1-3H3/b16-15+
- InChI Key
- IRBMCGFOAMSYRC-FOCLMDBBSA-N
- Formula
- C22H36O4
- SMILES
-
CCCCCCCCCCC#CCOC(=O)C=CC(=O)OC
CC(C)C - Molecular Weight1
- 364.52
- 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 | 0.9531 | Relay (1.0) Calculated Property | |
| ΔfG° | -52.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -747.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 58.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.52 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.209 | Crippen Calculated Property | |
| McVol | 322.820 | ml/mol | McGowan Calculated Property |
| Pc | 1097.90 | kPa | Joback Calculated Property |
| Inp | 2566.00 | NIST | |
| Tboil | 616.06 | K | Relay (1.0) Calculated Property |
| Tc | 802.95 | K | Relay (1.0) Calculated Property |
| Tfus | 285.42 | K | Relay (1.0) Calculated Property |
| Vc | 1.170 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1014.79; 1104.14] | J/mol×K | [868.06; 1067.08] | 
|
| Cp,gas | 1014.79 | J/mol×K | 868.06 | Joback Calculated Property |
| Cp,gas | 1032.36 | J/mol×K | 901.23 | Joback Calculated Property |
| Cp,gas | 1048.81 | J/mol×K | 934.40 | Joback Calculated Property |
| Cp,gas | 1064.19 | J/mol×K | 967.57 | Joback Calculated Property |
| Cp,gas | 1078.51 | J/mol×K | 1000.74 | Joback Calculated Property |
| Cp,gas | 1091.82 | J/mol×K | 1033.91 | Joback Calculated Property |
| Cp,gas | 1104.14 | J/mol×K | 1067.08 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 3-methylbutyl tridec-2-yn-1-yl ester.
Sources
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