- InChI
- InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
- InChI Key
- UIERETOOQGIECD-ARJAWSKDSA-N
- Formula
- C5H8O2
- SMILES
- CC=C(C)C(=O)O
- Molecular Weight1
- 100.12
- CAS
- 565-63-9
- Other Names
-
- (2Z)-2-Methyl-2-butenoic acid
- (Z) CH3CH=C(CH3)COOH
- (Z)-2-Methyl-2-butenoic acid
- 2-Methyl-2-butenoic acid, cis
- 2-methylisocrotonic acid
- Angelic acid
- Crotonic acid, 2-methyl-, (Z)-
- cis-2-Methyl-2-butenoic acid
- 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).
- 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).
- 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 |
|---|---|---|---|
| PAff | 822.50 | kJ/mol | NIST |
| BasG | 791.50 | kJ/mol | NIST |
| ΔfG° | -202.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -303.91 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.19 | kJ/mol | Joback Calculated Property |
| log10WS | -0.87 | Crippen Calculated Property | |
| logPoct/wat | 1.037 | Crippen Calculated Property | |
| McVol | 84.450 | ml/mol | McGowan Calculated Property |
| Pc | 4491.67 ± 100.00 | kPa | NIST |
| Inp | [898.00; 919.70] |
|
|
| Inp | 919.70 | NIST | |
| Inp | 898.00 | NIST | |
| I | [1779.00; 1849.00] |
|
|
| I | 1849.00 | NIST | |
| I | 1849.00 | NIST | |
| I | 1779.00 | NIST | |
| I | 1782.00 | NIST | |
| I | 1849.00 | NIST | |
| Tboil | 458.20 | K | NIST |
| Tc | 661.14 ± 3.00 | K | NIST |
| Tfus | 237.82 | K | Joback Calculated Property |
| Vc | 0.322 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [166.62; 205.63] | J/mol×K | [463.89; 647.95] |
|
| Cp,gas | 166.62 | J/mol×K | 463.89 | Joback Calculated Property |
| Cp,gas | 174.00 | J/mol×K | 494.57 | Joback Calculated Property |
| Cp,gas | 181.01 | J/mol×K | 525.24 | Joback Calculated Property |
| Cp,gas | 187.67 | J/mol×K | 555.92 | Joback Calculated Property |
| Cp,gas | 193.97 | J/mol×K | 586.60 | Joback Calculated Property |
| Cp,gas | 199.96 | J/mol×K | 617.27 | Joback Calculated Property |
| Cp,gas | 205.63 | J/mol×K | 647.95 | Joback Calculated Property |
| ΔvapH | 61.80 | kJ/mol | 409.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 361.70 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [354.22; 498.02] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.26996e+01 | |||
| Coefficient B | -2.62487e+03 | |||
| Coefficient C | -1.42737e+02 | |||
| Temperature range, min. | 354.22 | |||
| Temperature range, max. | 498.02 | |||
| Pvap | 1.33 | kPa | 354.22 | Calculated Property |
| Pvap | 3.19 | kPa | 370.20 | Calculated Property |
| Pvap | 6.80 | kPa | 386.18 | Calculated Property |
| Pvap | 13.21 | kPa | 402.15 | Calculated Property |
| Pvap | 23.77 | kPa | 418.13 | Calculated Property |
| Pvap | 40.08 | kPa | 434.11 | Calculated Property |
| Pvap | 64.02 | kPa | 450.09 | Calculated Property |
| Pvap | 97.64 | kPa | 466.06 | Calculated Property |
| Pvap | 143.11 | kPa | 482.04 | Calculated Property |
| Pvap | 202.65 | kPa | 498.02 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenoic acid, 2-methyl-, (Z)-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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