- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
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; 376.65] | K |
|
| Tfus | 374.85 | K | KDB |
| Tfus | Outlier 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,gas | [213.70; 263.18] | J/mol×K | [457.48; 647.64] |
|
| Cp,gas | 213.70 | J/mol×K | 457.48 | Joback Calculated Property |
| Cp,gas | 222.99 | J/mol×K | 489.17 | Joback Calculated Property |
| Cp,gas | 231.86 | J/mol×K | 520.87 | Joback Calculated Property |
| Cp,gas | 240.32 | J/mol×K | 552.56 | Joback Calculated Property |
| Cp,gas | 248.36 | J/mol×K | 584.25 | Joback Calculated Property |
| Cp,gas | 255.98 | J/mol×K | 615.94 | Joback Calculated Property |
| Cp,gas | 263.18 | J/mol×K | 647.64 | Joback Calculated Property |
| Cp,solid | 199.20 | J/mol×K | 298.00 | NIST |
| η | [0.0001994; 0.0055058] | Pa×s | [236.96; 457.48] |
|
| η | 0.0055058 | Pa×s | 236.96 | Joback Calculated Property |
| η | 0.0021848 | Pa×s | 273.71 | Joback Calculated Property |
| η | 0.0010791 | Pa×s | 310.47 | Joback Calculated Property |
| η | 0.0006188 | Pa×s | 347.22 | Joback Calculated Property |
| η | 0.0003947 | Pa×s | 383.97 | Joback Calculated Property |
| η | 0.0002723 | Pa×s | 420.73 | Joback Calculated Property |
| η | 0.0001994 | Pa×s | 457.48 | Joback Calculated Property |
| 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 |
|---|---|---|---|---|
| Pvap | [1.52; 85.77] | kPa | [361.15; 466.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.83179e+01 | |||
| Coefficient B | -6.46339e+03 | |||
| Coefficient C | -1.27978e-04 | |||
| Coefficient D | 1.22359e-10 | |||
| 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
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- KDB
- Aqueous Solubility Prediction 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.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
These property values are available through the Cheméo API. A free account gives you an access key.