- InChI
- InChI=1S/C4H6O/c1-2-3-4-5/h2-5H,1H2/b4-3-
- InChI Key
- LNDKRVOOYMEYTC-ARJAWSKDSA-N
- Formula
- C4H6O
- SMILES
- C=CC=CO
- Molecular Weight1
- 70.09
- CAS
- 70415-58-6
- Other Names
-
- CH2=CHCH=CHOH (Z)
- (Z)-1-Hydroxy-1,3-butadiene
- (1Z)-1,3-Butadien-1-ol
- (Z)-1,3-Butadienol
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point 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 | -90.00 ± 9.00 | kJ/mol | NIST |
| ΔfusH° | 9.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.47; 8.47] | eV |
|
| IE | 8.47 ± 0.03 | eV | NIST |
| IE | 8.47 ± 0.03 | eV | NIST |
| IE | 8.47 ± 0.03 | eV | NIST |
| logPoct/wat | 1.244 | Crippen Calculated Property | |
| McVol | 64.490 | ml/mol | McGowan Calculated Property |
| Tboil | 407.84 | K | Relay (1.0) Calculated Property |
| Tfus | 266.01 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [79.03; 185.27] | 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 | -1.26300e+01 | |||
| Coefficient B | 4.17800e-01 | |||
| Coefficient C | -3.30900e-04 | |||
| Coefficient D | 1.11000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 79.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 98.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 115.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 129.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 142.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 152.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 162.25 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 170.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 178.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 185.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.1354317; 0.0002385] | Pa×s | [188.82; 390.64] |
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 | -1.42742e+01 | |||
| Coefficient B | 2.31775e+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. | 188.82 | |||
| Temperature range, max. | 390.64 | |||
| η | 0.1354317 | Pa×s | 188.82 | Calculated Property |
| η | 0.0367981 | Pa×s | 211.24 | Calculated Property |
| η | 0.0128394 | Pa×s | 233.67 | Calculated Property |
| η | 0.0053870 | Pa×s | 256.09 | Calculated Property |
| η | 0.0025995 | Pa×s | 278.52 | Calculated Property |
| η | 0.0013982 | Pa×s | 300.94 | Calculated Property |
| η | 0.0008197 | Pa×s | 323.37 | Calculated Property |
| η | 0.0005150 | Pa×s | 345.79 | Calculated Property |
| η | 0.0003424 | Pa×s | 368.21 | Calculated Property |
| η | 0.0002385 | Pa×s | 390.64 | Calculated Property |
Similar Compounds
Find more compounds similar to (Z)-1,3-Butadien-1-ol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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