- InChI
- InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+
- InChI Key
- SDVVLIIVFBKBMG-ONEGZZNKSA-N
- Formula
- C5H6O2
- SMILES
- C=CC=CC(=O)O
- Molecular Weight1
- 98.10
- CAS
- 626-99-3
- Other Names
-
- 2,4-Pentadienoic acid
- Butadiene-1-carboxylic acid
- penta-2,4-dienoic acid
- «alpha»,«gamma»-Pentadienoic acid
- «beta»-Vinylacrylic acid
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ω | 0.5916 | Relay (1.0) Calculated Property | |
| ΔfG° | -184.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -284.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.813 | Crippen Calculated Property | |
| McVol | 80.150 | ml/mol | McGowan Calculated Property |
| Pc | 4356.87 | kPa | Joback Calculated Property |
| Tboil | 461.32 | K | Relay (1.0) Calculated Property |
| Tc | 640.80 | K | Relay (1.0) Calculated Property |
| Tfus | 352.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.275 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [101.36; 228.97] | 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 | -1.42300e+01 | |||
| Coefficient B | 5.29600e-01 | |||
| Coefficient C | -4.27500e-04 | |||
| Coefficient D | 1.41100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 101.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 125.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 146.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 164.47 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 179.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 192.14 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 202.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 212.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 220.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 228.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006692; 0.0002432] | Pa×s | [352.15; 465.73] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.14590e+01 | |||
| Coefficient B | 1.46126e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 352.15 | |||
| Temperature range, max. | 465.73 | |||
| η | 0.0006692 | Pa×s | 352.15 | Calculated Property |
| η | 0.0005797 | Pa×s | 364.77 | Calculated Property |
| η | 0.0005070 | Pa×s | 377.39 | Calculated Property |
| η | 0.0004473 | Pa×s | 390.01 | Calculated Property |
| η | 0.0003977 | Pa×s | 402.63 | Calculated Property |
| η | 0.0003562 | Pa×s | 415.25 | Calculated Property |
| η | 0.0003211 | Pa×s | 427.87 | Calculated Property |
| η | 0.0002912 | Pa×s | 440.49 | Calculated Property |
| η | 0.0002655 | Pa×s | 453.11 | Calculated Property |
| η | 0.0002432 | Pa×s | 465.73 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Butadiene-1-carboxylic acid.
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)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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