- InChI
- InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
- InChI Key
- FJJYHTVHBVXEEQ-UHFFFAOYSA-N
- Formula
- C5H10O
- SMILES
- CC(C)(C)C=O
- Molecular Weight1
- 86.13
- CAS
- 630-19-3
- Other Names
-
- 2,2-dimethylpropanal
- 2,2-dimethylpropionaldehyde
- NSC 22043
- Pivaldehyde
- Pivalic aldehyde
- neopentanal
- pivalaldehyde
- tert-C4H9CHO
- tert-Valeraldehyde
- trimethylacetaldehyde
- «alpha»,«alpha»-Dimethylpropionaldehyde
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| EA | 5.21e-04 | eV | NIST |
| ΔfH°gas | -230.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 3.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 34.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.50; 9.51] | eV |
|
| IE | 9.51 ± 0.01 | eV | NIST |
| IE | 9.51 | eV | NIST |
| IE | 9.50 ± 0.01 | eV | NIST |
| IE | 9.51 ± 0.01 | eV | NIST |
| logPoct/wat | 1.231 | Crippen Calculated Property | |
| McVol | 82.880 | ml/mol | McGowan Calculated Property |
| Inp | [564.00; 586.08] |
|
|
| Inp | 586.08 | NIST | |
| Inp | 580.50 | NIST | |
| Inp | 581.71 | NIST | |
| Inp | 583.28 | NIST | |
| Inp | 584.49 | NIST | |
| Inp | 586.00 | NIST | |
| Inp | 582.00 | NIST | |
| Inp | 583.00 | NIST | |
| Inp | 584.00 | NIST | |
| Inp | Outlier 564.00 | NIST | |
| Inp | 575.00 | NIST | |
| Inp | 582.00 | NIST | |
| Inp | Outlier 566.00 | NIST | |
| Inp | 586.08 | NIST | |
| Inp | 586.00 | NIST | |
| Inp | 575.00 | NIST | |
| I | [807.00; 835.60] |
|
|
| I | 835.60 | NIST | |
| I | 822.60 | NIST | |
| I | 826.70 | NIST | |
| I | 831.10 | NIST | |
| I | 809.00 | NIST | |
| I | 807.00 | NIST | |
| I | 809.00 | NIST | |
| I | 807.00 | NIST | |
| I | 835.60 | NIST | |
| S°liquid | 262.05 | J/mol×K | NIST |
| Tboil | [334.65; 350.70] | K |
|
| Tboil | 345.05 ± 0.40 | K | NIST |
| Tboil | 350.70 | K | NIST |
| Tboil | Outlier 334.65 | K | NIST |
| Tboil | 346.15 ± 2.00 | K | NIST |
| Tboil | 348.15 ± 3.00 | K | NIST |
| Tboil | 347.35 ± 1.00 | K | NIST |
| Tboil | 348.15 ± 2.00 | K | NIST |
| Tboil | 348.15 ± 2.00 | K | NIST |
| Tboil | 347.00 ± 2.00 | K | NIST |
| Tboil | 348.00 ± 2.00 | K | NIST |
| Tboil | 347.15 ± 2.00 | K | NIST |
| Tboil | 347.15 ± 2.00 | K | NIST |
| Tfus | [276.00; 279.00] | K |
|
| Tfus | 277.00 ± 0.60 | K | NIST |
| Tfus | 279.00 ± 3.00 | K | NIST |
| Tfus | 276.00 ± 3.00 | K | NIST |
| Tfus | 279.00 ± 2.00 | K | NIST |
| Tfus | 276.00 ± 4.00 | K | NIST |
| Ttriple | [272.10; 272.10] | K |
|
| Ttriple | 272.10 ± 0.20 | K | NIST |
| Ttriple | 272.10 ± 0.20 | K | NIST |
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | [185.58; 192.80] | J/mol×K | [298.15; 298.43] |
|
| Cp,liquid | 185.58 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 192.80 | J/mol×K | 298.43 | NIST |
| ΔfusH | [0.50; 4.81] | kJ/mol | [158.50; 272.10] |
|
| ΔfusH | 0.50 | kJ/mol | 158.50 | NIST |
| ΔfusH | 0.50 | kJ/mol | 158.50 | NIST |
| ΔfusH | 4.81 | kJ/mol | 183.90 | NIST |
| ΔfusH | 2.52 | kJ/mol | 272.10 | NIST |
| ΔfusH | 2.52 | kJ/mol | 272.10 | NIST |
| ΔfusH | 2.52 | kJ/mol | 272.10 | NIST |
| ΔvapH | 34.20 | kJ/mol | 322.00 | NIST |
| ΔfusS | [3.15; 26.15] | J/mol×K | [158.50; 272.10] |
|
| ΔfusS | 3.15 | J/mol×K | 158.50 | NIST |
| ΔfusS | 3.15 | J/mol×K | 158.50 | NIST |
| ΔfusS | 26.15 | J/mol×K | 183.90 | NIST |
| ΔfusS | 9.26 | J/mol×K | 272.10 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 347.20 | K | 97.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [115.00; 269.53] | 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 | -1.47300e+01 | |||
| Coefficient B | 5.79160e-01 | |||
| Coefficient C | -4.13000e-04 | |||
| Coefficient D | 1.18100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 115.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 143.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 168.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 190.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 208.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 224.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 238.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 250.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 260.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 269.53 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009768; 0.0002969] | Pa×s | [277.40; 381.04] |
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 | -1.13091e+01 | |||
| Coefficient B | 1.21441e+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. | 277.40 | |||
| Temperature range, max. | 381.04 | |||
| η | 0.0009768 | Pa×s | 277.40 | Calculated Property |
| η | 0.0008204 | Pa×s | 288.92 | Calculated Property |
| η | 0.0006983 | Pa×s | 300.43 | Calculated Property |
| η | 0.0006015 | Pa×s | 311.95 | Calculated Property |
| η | 0.0005237 | Pa×s | 323.46 | Calculated Property |
| η | 0.0004603 | Pa×s | 334.98 | Calculated Property |
| η | 0.0004080 | Pa×s | 346.49 | Calculated Property |
| η | 0.0003645 | Pa×s | 358.01 | Calculated Property |
| η | 0.0003279 | Pa×s | 369.52 | Calculated Property |
| η | 0.0002969 | Pa×s | 381.04 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [256.88; 370.96] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40634e+01 | |||
| Coefficient B | -2.73766e+03 | |||
| Coefficient C | -5.81500e+01 | |||
| Temperature range, min. | 256.88 | |||
| Temperature range, max. | 370.96 | |||
| Pvap | 1.33 | kPa | 256.88 | Calculated Property |
| Pvap | 3.05 | kPa | 269.56 | Calculated Property |
| Pvap | 6.34 | kPa | 282.23 | Calculated Property |
| Pvap | 12.19 | kPa | 294.91 | Calculated Property |
| Pvap | 21.93 | kPa | 307.58 | Calculated Property |
| Pvap | 37.29 | kPa | 320.26 | Calculated Property |
| Pvap | 60.37 | kPa | 332.93 | Calculated Property |
| Pvap | 93.67 | kPa | 345.61 | Calculated Property |
| Pvap | 140.05 | kPa | 358.28 | Calculated Property |
| Pvap | 202.67 | kPa | 370.96 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanal, 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
- Thermodynamics of solvation of some linear and branched aliphatic aldehydes in water and heptane
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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