- InChI
- InChI=1S/C15H17ClO4/c1-3-4-9-19-14(17)7-8-15(18)20-13-10-11(2)5-6-12(13)16/h5-8,10H,3-4,9H2,1-2H3/b8-7+
- InChI Key
- FNERJLZUNQETKU-BQYQJAHWSA-N
- Formula
- C15H17ClO4
- SMILES
-
CCCCOC(=O)/C=C/C(=O)Oc1cc(C)cc
c1Cl - Molecular Weight1
- 296.75
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -683.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.12 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.453 | Crippen Calculated Property | |
| McVol | 221.270 | ml/mol | McGowan Calculated Property |
| Inp | 2140.00 | NIST | |
| Tboil | 599.05 | K | Relay (1.0) Calculated Property |
| Tfus | 319.84 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [585.70; 651.44] | J/mol×K | [737.47; 948.20] | 
|
| Cp,gas | 585.70 | J/mol×K | 737.47 | Joback Calculated Property |
| Cp,gas | 599.09 | J/mol×K | 772.59 | Joback Calculated Property |
| Cp,gas | 611.48 | J/mol×K | 807.71 | Joback Calculated Property |
| Cp,gas | 622.89 | J/mol×K | 842.83 | Joback Calculated Property |
| Cp,gas | 633.33 | J/mol×K | 877.95 | Joback Calculated Property |
| Cp,gas | 642.84 | J/mol×K | 913.08 | Joback Calculated Property |
| Cp,gas | 651.44 | J/mol×K | 948.20 | Joback Calculated Property |
| η | [0.0000648; 0.0009154] | Pa×s | [419.77; 737.47] |
|
| η | 0.0009154 | Pa×s | 419.77 | Joback Calculated Property |
| η | 0.0004598 | Pa×s | 472.72 | Joback Calculated Property |
| η | 0.0002653 | Pa×s | 525.67 | Joback Calculated Property |
| η | 0.0001693 | Pa×s | 578.62 | Joback Calculated Property |
| η | 0.0001165 | Pa×s | 631.57 | Joback Calculated Property |
| η | 0.0000849 | Pa×s | 684.52 | Joback Calculated Property |
| η | 0.0000648 | Pa×s | 737.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, butyl 2-chloro-5-methylphenyl 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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