- InChI
- InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
- InChI Key
- YYPNJNDODFVZLE-UHFFFAOYSA-N
- Formula
- C5H8O2
- SMILES
- CC(C)=CC(=O)O
- Molecular Weight1
- 100.12
- CAS
- 541-47-9
- Other Names
-
- (CH3)2C=CHCOOH
- 3,3-Dimethylacrylic acid
- 3-Methyl-2-butenoic acid
- 3-Methylbut-2-enoic acid
- 3-Methylcrotonic acid
- 3-methyl-buten-2-oic-acid
- Crotonic acid, 3-methyl-
- Kyselina 3-methyl-2-butenova
- NSC 2549
- Senecic acid
- Senecioic acid
- «beta»,«beta»-Dimethacrylic acid
- «beta»,«beta»-Dimethylacrylic acid
- «beta»-Methylcrotonic acid
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | 0.5950 | Relay (1.0) Calculated Property | |
| PAff | 822.90 | kJ/mol | NIST |
| BasG | 791.90 | kJ/mol | NIST |
| ΔfG° | -281.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -408.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.63 | eV | NIST |
| log10WS | -0.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.037 | Crippen Calculated Property | |
| McVol | 84.450 | ml/mol | McGowan Calculated Property |
| Pc | 3609.92 ± 95.00 | kPa | NIST |
| Inp | [953.00; 1027.00] |
|
|
| Inp | 1027.00 | NIST | |
| Inp | 953.00 | NIST | |
| I | [1753.00; 1819.00] |
|
|
| I | 1776.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1780.00 | NIST | |
| I | 1793.00 | NIST | |
| I | Outlier 1753.00 | NIST | |
| I | 1774.00 | NIST | |
| I | 1804.00 | NIST | |
| I | 1802.00 | NIST | |
| I | 1776.00 | NIST | |
| I | 1802.00 | NIST | |
| Tboil | 467.70 | K | NIST |
| Tc | 661.84 ± 3.00 | K | NIST |
| Tfus | 339.15 | K | NIST |
| Vc | 0.301 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.88; 212.01] | J/mol×K | [463.55; 668.05] |
|
| Cp,gas | 168.88 | J/mol×K | 463.55 | Joback Calculated Property |
| Cp,gas | 177.24 | J/mol×K | 497.63 | Joback Calculated Property |
| Cp,gas | 185.10 | J/mol×K | 531.72 | Joback Calculated Property |
| Cp,gas | 192.47 | J/mol×K | 565.80 | Joback Calculated Property |
| Cp,gas | 199.39 | J/mol×K | 599.88 | Joback Calculated Property |
| Cp,gas | 205.90 | J/mol×K | 633.97 | Joback Calculated Property |
| Cp,gas | 212.01 | J/mol×K | 668.05 | Joback Calculated Property |
| ΔvapH | 57.70 | kJ/mol | 418.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.40; 202.65] | kPa | [343.15; 495.14] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.35120e+01 | |||
| Coefficient B | -2.88724e+03 | |||
| Coefficient C | -1.43060e+02 | |||
| Temperature range, min. | 343.15 | |||
| Temperature range, max. | 495.14 | |||
| Pvap | 0.40 | kPa | 343.15 | Calculated Property |
| Pvap | 1.23 | kPa | 360.04 | Calculated Property |
| Pvap | 3.21 | kPa | 376.93 | Calculated Property |
| Pvap | 7.37 | kPa | 393.81 | Calculated Property |
| Pvap | 15.25 | kPa | 410.70 | Calculated Property |
| Pvap | 28.92 | kPa | 427.59 | Calculated Property |
| Pvap | 51.07 | kPa | 444.48 | Calculated Property |
| Pvap | 84.89 | kPa | 461.36 | Calculated Property |
| Pvap | 134.06 | kPa | 478.25 | Calculated Property |
| Pvap | 202.65 | kPa | 495.14 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenoic acid, 3-methyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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