- InChI
- InChI=1S/C4H2Cl2O2/c5-3(7)1-2-4(6)8/h1-2H/b2-1-
- InChI Key
- ZLYYJUJDFKGVKB-OWOJBTEDSA-N
- Formula
- C4H2Cl2O2
- SMILES
- O=C(Cl)/C=C/C(=O)Cl
- Molecular Weight1
- 152.96
- Other Names
-
- (2E)-2-Butenedioyl dichloride
- 2-Butenedioyl dichloride, (2E)-
- 2-Butenedioyl dichloride, (E)-
- Chlorure de fumaryle
- Dichlorid kyseliny fumarove
- Fumaroyl chloride
- Fumaroyl dichloride
- Fumaryl dichloride
- Fumarylchlorid
- TL 189
- UN 1780
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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 | 0.4279 | Relay (1.0) Calculated Property | |
| ΔfG° | -218.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -361.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.83 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.073 | Crippen Calculated Property | |
| McVol | 90.540 | ml/mol | McGowan Calculated Property |
| Pc | 4456.32 | kPa | Joback Calculated Property |
| Tboil | [432.20; 435.70] | K |
|
| Tboil | 435.70 | K | NIST |
| Tboil | 432.20 | K | NIST |
| Tc | 644.35 | K | Relay (1.0) Calculated Property |
| Tfus | 271.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.320 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 45.60 | kJ/mol | 360.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [104.99; 189.69] | 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 | 2.55700e+01 | |||
| Coefficient B | 3.61400e-01 | |||
| Coefficient C | -2.81000e-04 | |||
| Coefficient D | 8.37200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 104.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 121.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 136.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 148.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 158.89 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 167.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 174.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 180.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 185.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 189.69 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0042624; 0.0003690] | Pa×s | [271.15; 486.62] |
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 | -1.09838e+01 | |||
| Coefficient B | 1.49834e+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. | 271.15 | |||
| Temperature range, max. | 486.62 | |||
| η | 0.0042624 | Pa×s | 271.15 | Calculated Property |
| η | 0.0027224 | Pa×s | 295.09 | Calculated Property |
| η | 0.0018598 | Pa×s | 319.03 | Calculated Property |
| η | 0.0013399 | Pa×s | 342.97 | Calculated Property |
| η | 0.0010076 | Pa×s | 366.92 | Calculated Property |
| η | 0.0007846 | Pa×s | 390.86 | Calculated Property |
| η | 0.0006289 | Pa×s | 414.80 | Calculated Property |
| η | 0.0005164 | Pa×s | 438.74 | Calculated Property |
| η | 0.0004327 | Pa×s | 462.68 | Calculated Property |
| η | 0.0003690 | Pa×s | 486.62 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaryl chloride.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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