- InChI
- InChI=1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3
- InChI Key
- VQAZCUCWHIIFGE-UHFFFAOYSA-N
- Formula
- C9H16O4
- SMILES
- CCOC(=O)C(CC)C(=O)OCC
- Molecular Weight1
- 188.22
- CAS
- 133-13-1
- Other Names
-
- Diethyl 2-ethylmalonate
- Diethyl ethylmalonate
- Ethyl diethylmalonate
- Ethylmalonic acid diethyl ester
- Malonic acid, ethyl-, diethyl 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).
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5617 | Relay (1.0) Calculated Property | |
| ΔfG° | -598.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -873.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.139 | Crippen Calculated Property | |
| McVol | 152.550 | ml/mol | McGowan Calculated Property |
| Pc | 2347.36 | kPa | Joback Calculated Property |
| Inp | 1148.00 | NIST | |
| Tboil | 483.29 | K | Relay (1.0) Calculated Property |
| Tc | 659.67 | K | Relay (1.0) Calculated Property |
| Tfus | 273.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.569 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 55.30 | kJ/mol | 404.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 349.20 | K | 0.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [228.77; 500.40] | 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 | 4.38430e+01 | |||
| Coefficient B | 7.55160e-01 | |||
| Coefficient C | -2.79800e-04 | |||
| Coefficient D | -1.88000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 228.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 275.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 317.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 356.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 390.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 420.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 447.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 469.23 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 486.98 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 500.40 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0053407; 0.0002158] | Pa×s | [273.15; 491.06] |
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 | -1.24634e+01 | |||
| Coefficient B | 1.97514e+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. | 273.15 | |||
| Temperature range, max. | 491.06 | |||
| η | 0.0053407 | Pa×s | 273.15 | Calculated Property |
| η | 0.0029641 | Pa×s | 297.36 | Calculated Property |
| η | 0.0017976 | Pa×s | 321.57 | Calculated Property |
| η | 0.0011693 | Pa×s | 345.79 | Calculated Property |
| η | 0.0008046 | Pa×s | 370.00 | Calculated Property |
| η | 0.0005797 | Pa×s | 394.21 | Calculated Property |
| η | 0.0004338 | Pa×s | 418.42 | Calculated Property |
| η | 0.0003351 | Pa×s | 442.64 | Calculated Property |
| η | 0.0002659 | Pa×s | 466.85 | Calculated Property |
| η | 0.0002158 | Pa×s | 491.06 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 101.07] | kPa | [323.90; 484.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.63343e+01 | |||
| Coefficient B | -5.21587e+03 | |||
| Coefficient C | -3.96000e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 323.90 | |||
| Temperature range, max. | 484.70 | |||
| Pvap | 0.13 | kPa | 323.90 | Calculated Property |
| Pvap | 0.40 | kPa | 341.77 | Calculated Property |
| Pvap | 1.04 | kPa | 359.63 | Calculated Property |
| Pvap | 2.46 | kPa | 377.50 | Calculated Property |
| Pvap | 5.33 | kPa | 395.37 | Calculated Property |
| Pvap | 10.74 | kPa | 413.23 | Calculated Property |
| Pvap | 20.32 | kPa | 431.10 | Calculated Property |
| Pvap | 36.34 | kPa | 448.97 | Calculated Property |
| Pvap | 61.92 | kPa | 466.83 | Calculated Property |
| Pvap | 101.07 | kPa | 484.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanedioic acid, ethyl-, 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
- Joback Method
- McGowan Method
- NIST Webbook
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