- InChI
- InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3
- InChI Key
- DXSDIWHOOOBQTJ-UHFFFAOYSA-N
- Formula
- C7H12O
- SMILES
- C=CCC(C)(C)C=O
- Molecular Weight1
- 112.17
- CAS
- ---
- Other Names
-
- 2,2-Dimethyl-4-pentenal
- 2,2-dimethylpent-4-enal
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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 |
|---|---|---|---|
| ΔfusH° | 7.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.22 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.788 | Crippen Calculated Property | |
| McVol | 106.760 | ml/mol | McGowan Calculated Property |
| Tboil | 397.70 | K | NIST |
| Tc | 596.74 | K | Relay (1.0) Calculated Property |
| Tfus | 191.98 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [147.62; 344.20] | 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 | -1.95390e+01 | |||
| Coefficient B | 7.49140e-01 | |||
| Coefficient C | -5.44700e-04 | |||
| Coefficient D | 1.59300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 147.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 184.37 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 216.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 243.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 267.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 287.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 304.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 319.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 332.56 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 344.20 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0069011; 0.0003155] | Pa×s | [211.31; 412.23] |
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 | -1.13060e+01 | |||
| Coefficient B | 1.33757e+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. | 211.31 | |||
| Temperature range, max. | 412.23 | |||
| η | 0.0069011 | Pa×s | 211.31 | Calculated Property |
| η | 0.0037691 | Pa×s | 233.63 | Calculated Property |
| η | 0.0022876 | Pa×s | 255.96 | Calculated Property |
| η | 0.0015043 | Pa×s | 278.28 | Calculated Property |
| η | 0.0010527 | Pa×s | 300.61 | Calculated Property |
| η | 0.0007740 | Pa×s | 322.93 | Calculated Property |
| η | 0.0005921 | Pa×s | 345.26 | Calculated Property |
| η | 0.0004680 | Pa×s | 367.58 | Calculated Property |
| η | 0.0003800 | Pa×s | 389.90 | Calculated Property |
| η | 0.0003155 | Pa×s | 412.23 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [304.32; 467.41] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.29948e+01 | |||
| Coefficient B | -3.16952e+03 | |||
| Coefficient C | -5.48940e+01 | |||
| Temperature range, min. | 304.32 | |||
| Temperature range, max. | 467.41 | |||
| Pvap | 1.33 | kPa | 304.32 | Calculated Property |
| Pvap | 3.15 | kPa | 322.44 | Calculated Property |
| Pvap | 6.68 | kPa | 340.56 | Calculated Property |
| Pvap | 12.96 | kPa | 358.68 | Calculated Property |
| Pvap | 23.31 | kPa | 376.80 | Calculated Property |
| Pvap | 39.39 | kPa | 394.93 | Calculated Property |
| Pvap | 63.13 | kPa | 413.05 | Calculated Property |
| Pvap | 96.68 | kPa | 431.17 | Calculated Property |
| Pvap | 142.37 | kPa | 449.29 | Calculated Property |
| Pvap | 202.64 | kPa | 467.41 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Pentenal, 2,2-dimethyl-.
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
- The Yaws Handbook of Vapor Pressure
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