- InChI
- InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)
- InChI Key
- MLBYLEUJXUBIJJ-UHFFFAOYSA-N
- Formula
- C5H6O2
- SMILES
- C#CCCC(=O)O
- Molecular Weight1
- 98.10
- CAS
- 6089-09-4
- Other Names
-
- Pent-4-yn-1-oic acid
- Propargylacetic acid
- pent-4-ynoic acid
- 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).
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 21.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.77e-03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.484 | Crippen Calculated Property | |
| McVol | 80.150 | ml/mol | McGowan Calculated Property |
| Pc | 4684.89 | kPa | Joback Calculated Property |
| Tboil | 472.02 | K | Relay (1.0) Calculated Property |
| Tfus | 329.00 ± 3.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, 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,gas | [157.20; 192.82] | J/mol×K | [449.63; 654.91] | 
|
| Cp,gas | 157.20 | J/mol×K | 449.63 | Joback Calculated Property |
| Cp,gas | 164.11 | J/mol×K | 483.84 | Joback Calculated Property |
| Cp,gas | 170.60 | J/mol×K | 518.06 | Joback Calculated Property |
| Cp,gas | 176.69 | J/mol×K | 552.27 | Joback Calculated Property |
| Cp,gas | 182.41 | J/mol×K | 586.48 | Joback Calculated Property |
| Cp,gas | 187.78 | J/mol×K | 620.69 | Joback Calculated Property |
| Cp,gas | 192.82 | J/mol×K | 654.91 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 383.20 | K | 4.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.35; 202.27] | kPa | [383.15; 529.15] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.56970e+01 | |||
| Coefficient B | -4.66061e+03 | |||
| Coefficient C | -8.04710e+01 | |||
| Temperature range, min. | 383.15 | |||
| Temperature range, max. | 529.15 | |||
| Pvap | 1.35 | kPa | 383.15 | Calculated Property |
| Pvap | 2.95 | kPa | 399.37 | Calculated Property |
| Pvap | 5.99 | kPa | 415.59 | Calculated Property |
| Pvap | 11.38 | kPa | 431.82 | Calculated Property |
| Pvap | 20.44 | kPa | 448.04 | Calculated Property |
| Pvap | 34.93 | kPa | 464.26 | Calculated Property |
| Pvap | 57.16 | kPa | 480.48 | Calculated Property |
| Pvap | 90.01 | kPa | 496.71 | Calculated Property |
| Pvap | 136.99 | kPa | 512.93 | Calculated Property |
| Pvap | 202.27 | kPa | 529.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Pentynoic acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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