- InChI
- InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
- InChI Key
- FNJVDWXUKLTFFL-UHFFFAOYSA-N
- Formula
- C7H11BrO4
- SMILES
- CCOC(=O)C(Br)C(=O)OCC
- Molecular Weight1
- 239.06
- CAS
- 685-87-0
- Other Names
-
- Bromomalonic acid diethyl ester
- Diethyl 2-bromomalonate
- Diethyl «alpha»-bromomalonate
- Ethyl bromomalonate
- diethyl bromomalonate
- malonic acid, bromo-, diethyl ester
- «alpha»-Bromomalonic ester
- 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).
- 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).
- 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 | 0.5638 | Relay (1.0) Calculated Property | |
| ΔfG° | -600.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -803.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.876 | Crippen Calculated Property | |
| McVol | 141.870 | ml/mol | McGowan Calculated Property |
| Pc | 3076.16 | kPa | Joback Calculated Property |
| Tboil | 507.20 | K | NIST |
| Tc | 681.54 | K | Relay (1.0) Calculated Property |
| Tfus | 219.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.522 | m3/kmol | Relay (1.0) Calculated Property |
Datasets
Viscosity, Pa*s
| Fixed | Measured | |
|---|---|---|
| Temperature, K - Liquid | Pressure, kPa - Liquid | Viscosity, Pa*s - Liquid |
| 303.15 | 101.30 | 0.0036 |
| Reference | ||
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [200.33; 406.29] | 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 | 5.38520e+01 | |||
| Coefficient B | 6.03340e-01 | |||
| Coefficient C | -2.42400e-04 | |||
| Coefficient D | -8.50000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 200.33 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 236.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 269.56 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 299.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 325.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 348.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 368.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 384.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 397.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 406.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0554997; 0.0002376] | Pa×s | [219.15; 517.98] |
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 | -1.23443e+01 | |||
| Coefficient B | 2.07160e+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. | 219.15 | |||
| Temperature range, max. | 517.98 | |||
| η | 0.0554997 | Pa×s | 219.15 | Calculated Property |
| η | 0.0160006 | Pa×s | 252.35 | Calculated Property |
| η | 0.0061602 | Pa×s | 285.56 | Calculated Property |
| η | 0.0028934 | Pa×s | 318.76 | Calculated Property |
| η | 0.0015673 | Pa×s | 351.96 | Calculated Property |
| η | 0.0009436 | Pa×s | 385.16 | Calculated Property |
| η | 0.0006158 | Pa×s | 418.37 | Calculated Property |
| η | 0.0004279 | Pa×s | 451.57 | Calculated Property |
| η | 0.0003125 | Pa×s | 484.77 | Calculated Property |
| η | 0.0002376 | Pa×s | 517.98 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanedioic acid, bromo-, diethyl ester.
Mixtures
- Propanedioic acid, bromo-, diethyl ester + Carbon Tetrachloride
- Trichloromethane + Propanedioic acid, bromo-, diethyl ester
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
- Speeds of sound, isentropic compressibilities, viscosities, and excess molar volumes of binary mixtures of alkanoates with tetra- and trichloromethanes at 303.15 K
- Joback Method
- McGowan Method
- NIST Webbook
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