- InChI
- InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1-2H3
- InChI Key
- UJQCANQILFWSDJ-UHFFFAOYSA-N
- Formula
- C5H6O2
- SMILES
- CC#CC(=O)OC
- Molecular Weight1
- 98.10
- Other Names
-
- Methyl tetrolate
- 2-Butynoic acid, methyl ester
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 16.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.09 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.183 | Crippen Calculated Property | |
| McVol | 80.150 | ml/mol | McGowan Calculated Property |
| Tboil | 422.67 | K | Relay (1.0) Calculated Property |
| Tfus | 267.33 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [349.50; 349.70] | K | [11.00; 11.00] |
|
| Tboilr | 349.70 | K | 11.00 | NIST |
| Tboilr | 349.50 ± 0.50 | K | 11.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [110.99; 224.27] | 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 | 4.13100e+01 | |||
| Coefficient B | 2.74240e-01 | |||
| Coefficient C | -6.14600e-05 | |||
| Coefficient D | -2.98200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 110.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 129.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 146.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 162.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 176.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 189.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 200.84 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 210.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 218.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 224.27 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 2-butynoate.
Sources
- 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
- Joback Method
- McGowan Method
- NIST Webbook
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