- InChI
- InChI=1S/C17H29ClO4/c1-3-10-15(2)22-17(20)12-11-16(19)21-14-9-7-5-4-6-8-13-18/h11-12,15H,3-10,13-14H2,1-2H3/b12-11+
- InChI Key
- DVBYNKUOZYTQHG-VAWYXSNFSA-N
- Formula
- C17H29ClO4
- SMILES
-
CCCC(C)OC(=O)C=CC(=O)OCCCCCCCC
Cl - Molecular Weight1
- 332.86
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -957.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.74 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.397 | Crippen Calculated Property | |
| McVol | 273.210 | ml/mol | McGowan Calculated Property |
| Inp | [2309.00; 2309.00] |
|
|
| Inp | 2309.00 | NIST | |
| Inp | 2309.00 | NIST | |
| Tboil | 588.37 | K | Relay (1.0) Calculated Property |
| Tfus | 268.86 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [397.88; 890.82] | 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 | 3.52800e+01 | |||
| Coefficient B | 1.54194e+00 | |||
| Coefficient C | -8.19200e-04 | |||
| Coefficient D | 1.32800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 397.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 484.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 561.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 630.51 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 691.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 744.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 791.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 830.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 863.61 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 890.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0020026; 0.0000793] | Pa×s | [375.85; 650.23] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.38653e+01 | |||
| Coefficient B | 2.87598e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 375.85 | |||
| Temperature range, max. | 650.23 | |||
| η | 0.0020026 | Pa×s | 375.85 | Calculated Property |
| η | 0.0011279 | Pa×s | 406.34 | Calculated Property |
| η | 0.0006882 | Pa×s | 436.82 | Calculated Property |
| η | 0.0004479 | Pa×s | 467.31 | Calculated Property |
| η | 0.0003072 | Pa×s | 497.80 | Calculated Property |
| η | 0.0002201 | Pa×s | 528.29 | Calculated Property |
| η | 0.0001636 | Pa×s | 558.77 | Calculated Property |
| η | 0.0001253 | Pa×s | 589.26 | Calculated Property |
| η | 0.0000986 | Pa×s | 619.75 | Calculated Property |
| η | 0.0000793 | Pa×s | 650.23 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-pentyl 8-chlorooctyl ester.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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