- InChI
- InChI=1S/C9H11ClO3/c1-3-4-7(2)13-9(12)6-5-8(10)11/h3,5-7H,1,4H2,2H3/b6-5+
- InChI Key
- WBAFEBVXXKAFFY-AATRIKPKSA-N
- Formula
- C9H11ClO3
- SMILES
- C=CCC(C)OC(=O)C=CC(=O)Cl
- Molecular Weight1
- 202.63
- Other Names
-
- Fumaric acid, monochloride, pent-4-en-2-yl chloride
- 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.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -526.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.55 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.816 | Crippen Calculated Property | |
| McVol | 150.320 | ml/mol | McGowan Calculated Property |
| Inp | [1244.00; 1244.00] |
|
|
| Inp | 1244.00 | NIST | |
| Inp | 1244.00 | NIST | |
| Tfus | 245.00 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, 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 | [202.95; 430.49] | 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 | 2.15110e+01 | |||
| Coefficient B | 7.88720e-01 | |||
| Coefficient C | -4.82800e-04 | |||
| Coefficient D | 1.03060e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 202.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 244.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 281.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 313.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 341.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 366.14 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 386.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 404.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 418.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 430.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0042912; 0.0002249] | Pa×s | [291.53; 529.19] |
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 | -1.20166e+01 | |||
| Coefficient B | 1.91401e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 291.53 | |||
| Temperature range, max. | 529.19 | |||
| η | 0.0042912 | Pa×s | 291.53 | Calculated Property |
| η | 0.0024875 | Pa×s | 317.94 | Calculated Property |
| η | 0.0015677 | Pa×s | 344.34 | Calculated Property |
| η | 0.0010552 | Pa×s | 370.75 | Calculated Property |
| η | 0.0007486 | Pa×s | 397.16 | Calculated Property |
| η | 0.0005543 | Pa×s | 423.56 | Calculated Property |
| η | 0.0004252 | Pa×s | 449.97 | Calculated Property |
| η | 0.0003359 | Pa×s | 476.38 | Calculated Property |
| η | 0.0002720 | Pa×s | 502.78 | Calculated Property |
| η | 0.0002249 | Pa×s | 529.19 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, monochloride, pent-4-en-2-yl 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
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