- InChI
- InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
- InChI Key
- WRIRWRKPLXCTFD-UHFFFAOYSA-N
- Formula
- C3H6N2O2
- SMILES
- NC(=O)CC(N)=O
- Molecular Weight1
- 102.09
- Other Names
-
- 1,3-propanedioic acid, diamide
- Carboxamidoacetamide
- Malondiamide
- Malonyldiamide
- Propanediamide
- malonic acid diamide
- malonodiamide
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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 standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- ΔsubS : Entropy of sublimation at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-1495.21; -1491.90] | kJ/mol |
|
| ΔcH°solid | -1495.21 ± 0.26 | kJ/mol | NIST |
| ΔcH°solid | -1491.90 ± 1.50 | kJ/mol | NIST |
| ΔfH°gas | -416.40 ± 0.40 | kJ/mol | NIST |
| ΔfH°solid | [-546.10; -542.81] | kJ/mol |
|
| ΔfH°solid | -542.81 ± 0.53 | kJ/mol | NIST |
| ΔfH°solid | -546.10 ± 1.50 | kJ/mol | NIST |
| ΔfusH° | [23.22; 29.85] | kJ/mol |
|
| ΔfusH° | 29.85 | kJ/mol | Odd even effect in melting properties of 12 alkane-a,x-diamides |
| ΔfusH° | 23.22 | kJ/mol | Reconciling thermal and structural data from the polymorphic transitions of malonamide |
| ΔsubH° | 126.40 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 58.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.653 | Crippen Calculated Property | |
| McVol | 76.230 | ml/mol | McGowan Calculated Property |
| Inp | 1125.00 | NIST | |
| Tboil | 483.53 | K | Relay (1.0) Calculated Property |
| Tfus | 442.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 124.00 | J/mol×K | 298.15 | NIST |
| ΔfusH | [1.90; 35.80] | kJ/mol | [393.00; 444.20] |
|
| ΔfusH | 1.90 | kJ/mol | 393.00 | NIST |
| ΔfusH | 35.80 | kJ/mol | 443.00 | NIST |
| ΔfusH | 35.80 | kJ/mol | 443.00 | NIST |
| ΔfusH | 29.85 | kJ/mol | 444.20 | NIST |
| ΔsubH | 126.40 | kJ/mol | 298.15 | NIST |
| ΔfusS | [4.83; 80.81] | J/mol×K | [393.00; 443.00] |
|
| ΔfusS | 4.83 | J/mol×K | 393.00 | NIST |
| ΔfusS | 80.81 | J/mol×K | 443.00 | NIST |
| ΔsubS | 423.90 | J/mol×K | 298.15 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [111.72; 224.08] | 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 | 2.78610e+01 | |||
| Coefficient B | 3.56600e-01 | |||
| Coefficient C | -1.88800e-04 | |||
| Coefficient D | 2.84200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 111.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 131.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 149.50 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 165.38 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 179.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 191.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 202.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 210.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 218.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 224.08 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to MALONAMIDE.
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)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Odd even effect in melting properties of 12 alkane-a,x-diamides
- Reconciling thermal and structural data from the polymorphic transitions of malonamide
- Joback Method
- McGowan Method
- NIST Webbook
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