- InChI
- InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
- InChI Key
- IMAKHNTVDGLIRY-UHFFFAOYSA-N
- Formula
- C4H4O2
- SMILES
- C#CC(=O)OC
- Molecular Weight1
- 84.07
- Other Names
-
- Propiolic acid, methyl ester
- Methyl acetylenecarboxylate
- Methyl ethynecarboxylate
- Methyl propiolate
- Methyl propynoate
- Acetylenecarboxylic acid methyl ester
- Propynoic acid, methyl ester
- NSC 154164
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 13.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [28.90; 36.30] | kJ/mol |
|
| ΔvapH° | 28.90 | kJ/mol | NIST |
| ΔvapH° | 35.60 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 36.30 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 35.90 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 35.80 ± 0.10 | kJ/mol | NIST |
| IE | [10.30; 10.75] | eV |
|
| IE | 10.30 | eV | NIST |
| IE | 10.75 | eV | NIST |
| logPoct/wat | -0.207 | Crippen Calculated Property | |
| McVol | 66.060 | ml/mol | McGowan Calculated Property |
| Tboil | [377.00; 377.20] | K |
|
| Tboil | 377.20 | K | NIST |
| Tboil | 377.00 ± 1.00 | K | NIST |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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,gas | [107.20; 135.60] | J/mol×K | [339.46; 527.04] |
|
| Cp,gas | 107.20 | J/mol×K | 339.46 | Joback Calculated Property |
| Cp,gas | 112.41 | J/mol×K | 370.72 | Joback Calculated Property |
| Cp,gas | 117.43 | J/mol×K | 401.99 | Joback Calculated Property |
| Cp,gas | 122.26 | J/mol×K | 433.25 | Joback Calculated Property |
| Cp,gas | 126.90 | J/mol×K | 464.52 | Joback Calculated Property |
| Cp,gas | 131.34 | J/mol×K | 495.78 | Joback Calculated Property |
| Cp,gas | 135.60 | J/mol×K | 527.04 | Joback Calculated Property |
| ΔvapH | [31.50; 39.10] | kJ/mol | [292.00; 419.50] |
|
| ΔvapH | 39.10 | kJ/mol | 292.00 | NIST |
| ΔvapH | 34.90 ± 0.10 | kJ/mol | 313.00 | NIST |
| ΔvapH | 35.90 | kJ/mol | 323.00 | NIST |
| ΔvapH | 34.20 ± 0.10 | kJ/mol | 326.00 | NIST |
| ΔvapH | 33.80 ± 0.10 | kJ/mol | 331.00 | NIST |
| ΔvapH | 32.80 ± 0.10 | kJ/mol | 344.00 | NIST |
| ΔvapH | 32.10 ± 0.10 | kJ/mol | 355.00 | NIST |
| ΔvapH | 31.50 ± 0.10 | kJ/mol | 363.00 | NIST |
| ΔvapH | 32.80 | kJ/mol | 419.50 | NIST |
Similar Compounds
Find more compounds similar to 2-Propynoic acid, methyl ester.
Sources
- 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
- Joback Method
- McGowan Method
- NIST Webbook
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