- InChI
- InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
- InChI Key
- LDCRTTXIJACKKU-ONEGZZNKSA-N
- Formula
- C6H8O4
- SMILES
- COC(=O)C=CC(=O)OC
- Molecular Weight1
- 144.13
- CAS
- 624-49-7
- Other Names
-
- (E)-But-2-enedioic acid dimethyl ester
- (E)-CH3OC(O)CH=CHC(O)OCH3
- 2-Butenedioic acid (2E)-, 1,4-dimethyl ester
- 2-Butenedioic acid (2E)-, dimethyl ester
- 2-Butenedioic acid (E)-, dimethyl ester
- 2-Butenedioic acid, dimethyl ester, (E)-
- Allomaleic acid dimethyl ester
- Boletic acid dimethyl ester
- DIMETHYL MALEATE
- Dimethyl trans-ethylenedicarboxylate
- Dimethylester kyseliny fumarove
- Ethylene, 1,2-bis(methoxycarbonyl)-, trans-
- Fumaric acid, dimethyl ester
- Methyl fumarate
- NSC 167432
- NSC 25942
- trans-1,2-Ethylenedicarboxylic acid dimethyl ester
- trans-Butenedioic acid dimethyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | 0.5188 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -684.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [10.50; 10.70] | eV |
|
| IE | 10.50 | eV | NIST |
| IE | 10.70 | eV | NIST |
| log10WS | -2.30 | Aq. Solubility Prediction | |
| logPoct/wat | -0.111 | Crippen Calculated Property | |
| McVol | 105.980 | ml/mol | McGowan Calculated Property |
| Pc | 3333.53 | kPa | Joback Calculated Property |
| Inp | [993.00; 997.00] |
|
|
| Inp | 993.00 | NIST | |
| Inp | 993.00 | NIST | |
| Inp | 993.00 | NIST | |
| Inp | 994.00 | NIST | |
| Inp | 993.00 | NIST | |
| Inp | 997.00 | NIST | |
| Inp | 997.00 | NIST | |
| Inp | 993.00 | NIST | |
| Tboil | [466.20; 466.40] | K |
|
| Tboil | 466.40 | K | KDB |
| Tboil | 466.20 | K | NIST |
| Tc | 626.44 | K | Relay (1.0) Calculated Property |
| Tfus | [374.70; 377.15] | K |
|
| Tfus | 377.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 374.85 | K | KDB |
| Tfus | 376.65 | K | Aq. Solubility Prediction |
| Tfus | 374.70 ± 0.60 | K | NIST |
| Tfus | 375.00 ± 2.00 | K | NIST |
| Tfus | 375.00 ± 1.00 | K | NIST |
| Tfus | 375.00 ± 2.00 | K | NIST |
| Vc | 0.391 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation 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 |
|---|---|---|---|---|
| Cp,solid | 199.20 | J/mol×K | 298.00 | NIST |
| ΔfusH | [35.15; 35.15] | kJ/mol | [375.00; 375.00] |
|
| ΔfusH | 35.15 | kJ/mol | 375.00 | NIST |
| ΔfusH | 35.15 | kJ/mol | 375.00 | NIST |
| ΔfusH | 35.15 | kJ/mol | 375.00 | NIST |
| ΔfusH | 35.15 | kJ/mol | 375.00 | NIST |
| ΔsubH | 85.00 ± 2.00 | kJ/mol | 283.00 | NIST |
| ΔvapH | 53.80 | kJ/mol | 413.50 | NIST |
| ΔfusS | [94.00; 94.00] | J/mol×K | [375.00; 375.00] |
|
| ΔfusS | 94.00 | J/mol×K | 375.00 | NIST |
| ΔfusS | 94.00 | J/mol×K | 375.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [151.44; 314.51] | 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 | 3.40700e+01 | |||
| Coefficient B | 4.84240e-01 | |||
| Coefficient C | -1.97200e-04 | |||
| Coefficient D | -6.60000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 151.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 180.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 206.72 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 230.34 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 251.26 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 269.45 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 297.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 307.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 314.51 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004345; 0.0002060] | Pa×s | [375.48; 453.35] |
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 | -1.20853e+01 | |||
| Coefficient B | 1.63108e+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. | 375.48 | |||
| Temperature range, max. | 453.35 | |||
| η | 0.0004345 | Pa×s | 375.48 | Calculated Property |
| η | 0.0003940 | Pa×s | 384.13 | Calculated Property |
| η | 0.0003588 | Pa×s | 392.78 | Calculated Property |
| η | 0.0003281 | Pa×s | 401.43 | Calculated Property |
| η | 0.0003011 | Pa×s | 410.09 | Calculated Property |
| η | 0.0002774 | Pa×s | 418.74 | Calculated Property |
| η | 0.0002564 | Pa×s | 427.39 | Calculated Property |
| η | 0.0002377 | Pa×s | 436.04 | Calculated Property |
| η | 0.0002210 | Pa×s | 444.69 | Calculated Property |
| η | 0.0002060 | Pa×s | 453.35 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.52; 85.77] | kPa | [361.15; 466.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.83179e+01 | |||
| Coefficient B | -6.46339e+03 | |||
| Coefficient C | -1.27978e-04 | |||
| Coefficient D | 1.22359e-10 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 361.15 | |||
| Temperature range, max. | 466.15 | |||
| Pvap | 1.52 | kPa | 361.15 | Calculated Property |
| Pvap | 2.67 | kPa | 372.82 | Calculated Property |
| Pvap | 4.51 | kPa | 384.48 | Calculated Property |
| Pvap | 7.40 | kPa | 396.15 | Calculated Property |
| Pvap | 11.80 | kPa | 407.82 | Calculated Property |
| Pvap | 18.34 | kPa | 419.48 | Calculated Property |
| Pvap | 27.83 | kPa | 431.15 | Calculated Property |
| Pvap | 41.31 | kPa | 442.82 | Calculated Property |
| Pvap | 60.08 | kPa | 454.48 | Calculated Property |
| Pvap | 85.77 | kPa | 466.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethyl fumarate.
Sources
- KDB Vapor Pressure Data
- 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
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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