- 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).
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -51.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -119.44 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.01 | kJ/mol | Joback Calculated Property |
| log10WS | -0.81 | Crippen Calculated Property | |
| logPoct/wat | 0.484 | Crippen Calculated Property | |
| McVol | 80.150 | ml/mol | McGowan Calculated Property |
| Pc | 5138.68 | kPa | Joback Calculated Property |
| Tboil | 449.97 | K | Joback Calculated Property |
| Tc | 634.40 | K | Joback Calculated Property |
| Tfus | 329.00 ± 3.00 | K | NIST |
| Vc | 0.302 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.01; 187.02] | J/mol×K | [449.97; 634.40] | 
|
| Cp,gas | 155.01 | J/mol×K | 449.97 | Joback Calculated Property |
| Cp,gas | 161.06 | J/mol×K | 480.71 | Joback Calculated Property |
| Cp,gas | 166.80 | J/mol×K | 511.45 | Joback Calculated Property |
| Cp,gas | 172.26 | J/mol×K | 542.18 | Joback Calculated Property |
| Cp,gas | 177.44 | J/mol×K | 572.92 | Joback Calculated Property |
| Cp,gas | 182.35 | J/mol×K | 603.66 | Joback Calculated Property |
| Cp,gas | 187.02 | J/mol×K | 634.40 | 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 Yaw...
|
| 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
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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