- InChI
- InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-
- InChI Key
- LDHQCZJRKDOVOX-IHWYPQMZSA-N
- Formula
- C4H6O2
- SMILES
- CC=CC(=O)O
- Molecular Weight1
- 86.09
- CAS
- 503-64-0
- Other Names
-
- (2Z)-2-Butenoic acid
- (Z)-2-Butenoic acid
- (Z)-CH3CH=CHCOOH
- (Z)-Crotonic acid
- 2-Butenoic acid, (Z)-
- Crotonic acid, (Z)-
- cis-2-Butenoic Acid
- cis-Crotonic Acid
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (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 |
|---|---|---|---|
| ΔfH°gas | -358.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | NIST |
| log10WS | -0.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.647 | Crippen Calculated Property | |
| McVol | 70.360 | ml/mol | McGowan Calculated Property |
| Pc | 4703.44 ± 100.00 | kPa | NIST |
| Tboil | 442.50 | K | NIST |
| Tc | 644.60 ± 3.00 | K | NIST |
| Tfus | 342.95 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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 |
|---|---|---|---|---|
| ΔfusH | [12.57; 12.57] | kJ/mol | [344.40; 344.40] | 
|
| ΔfusH | 12.57 | kJ/mol | 344.40 | NIST |
| ΔfusH | 12.57 | kJ/mol | 344.40 | NIST |
| ΔvapH | 55.80 | kJ/mol | 375.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [89.96; 205.89] | 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 | -1.03300e+01 | |||
| Coefficient B | 4.54620e-01 | |||
| Coefficient C | -3.50200e-04 | |||
| Coefficient D | 1.11800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 89.96 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 111.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 130.27 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 146.25 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 159.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 171.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 181.71 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 190.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 198.50 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 205.89 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013673; 0.0002356] | Pa×s | [290.36; 451.22] |
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 | -1.15276e+01 | |||
| Coefficient B | 1.43226e+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. | 290.36 | |||
| Temperature range, max. | 451.22 | |||
| η | 0.0013673 | Pa×s | 290.36 | Calculated Property |
| η | 0.0010272 | Pa×s | 308.23 | Calculated Property |
| η | 0.0007962 | Pa×s | 326.11 | Calculated Property |
| η | 0.0006338 | Pa×s | 343.98 | Calculated Property |
| η | 0.0005160 | Pa×s | 361.85 | Calculated Property |
| η | 0.0004283 | Pa×s | 379.73 | Calculated Property |
| η | 0.0003615 | Pa×s | 397.60 | Calculated Property |
| η | 0.0003096 | Pa×s | 415.47 | Calculated Property |
| η | 0.0002685 | Pa×s | 433.35 | Calculated Property |
| η | 0.0002356 | Pa×s | 451.22 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 221.53] | kPa | [339.49; 470.28] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57701e+01 | |||
| Coefficient B | -4.10684e+03 | |||
| Coefficient C | -7.42330e+01 | |||
| Temperature range, min. | 339.49 | |||
| Temperature range, max. | 470.28 | |||
| Pvap | 1.33 | kPa | 339.49 | Calculated Property |
| Pvap | 2.98 | kPa | 354.02 | Calculated Property |
| Pvap | 6.15 | kPa | 368.55 | Calculated Property |
| Pvap | 11.86 | kPa | 383.09 | Calculated Property |
| Pvap | 21.56 | kPa | 397.62 | Calculated Property |
| Pvap | 37.22 | kPa | 412.15 | Calculated Property |
| Pvap | 61.43 | kPa | 426.68 | Calculated Property |
| Pvap | 97.44 | kPa | 441.22 | Calculated Property |
| Pvap | 149.24 | kPa | 455.75 | Calculated Property |
| Pvap | 221.53 | kPa | 470.28 | Calculated Property |
| Pvap | [0.13; 101.35] | kPa | [306.70; 445.10] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.72355e+01 | |||
| Coefficient B | -5.07228e+03 | |||
| Coefficient C | -4.30770e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 306.70 | |||
| Temperature range, max. | 445.10 | |||
| Pvap | 0.13 | kPa | 306.70 | Calculated Property |
| Pvap | 0.39 | kPa | 322.08 | Calculated Property |
| Pvap | 1.01 | kPa | 337.46 | Calculated Property |
| Pvap | 2.36 | kPa | 352.83 | Calculated Property |
| Pvap | 5.13 | kPa | 368.21 | Calculated Property |
| Pvap | 10.38 | kPa | 383.59 | Calculated Property |
| Pvap | 19.75 | kPa | 398.97 | Calculated Property |
| Pvap | 35.64 | kPa | 414.34 | Calculated Property |
| Pvap | 61.36 | kPa | 429.72 | Calculated Property |
| Pvap | 101.35 | kPa | 445.10 | Calculated Property |
Similar Compounds
Find more compounds similar to Isocrotonic acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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