- InChI
- InChI=1S/C9H18O/c1-5-6-7-8(10)9(2,3)4/h5-7H2,1-4H3
- InChI Key
- ZLMHETMAEHQFHK-UHFFFAOYSA-N
- Formula
- C9H18O
- SMILES
- CCCCC(=O)C(C)(C)C
- Molecular Weight1
- 142.24
- CAS
- 19078-97-8
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ω | 0.4050 | Relay (1.0) Calculated Property | |
| ΔfG° | -101.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -355.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.792 | Crippen Calculated Property | |
| McVol | 139.240 | ml/mol | McGowan Calculated Property |
| Pc | 2500.00 | kPa | Joback Calculated Property |
| Inp | [959.00; 967.00] |
|
|
| Inp | 964.70 | NIST | |
| Inp | 963.00 | NIST | |
| Inp | Outlier 959.00 | NIST | |
| Inp | 967.00 | NIST | |
| Inp | 965.00 | NIST | |
| Inp | 963.00 | NIST | |
| Inp | 965.00 | NIST | |
| Tboil | 441.00 ± 4.00 | K | NIST |
| Tc | 614.29 | K | Relay (1.0) Calculated Property |
| Tfus | 224.24 | K | Relay (1.0) Calculated Property |
| Vc | 0.514 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.87; 474.13] | 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 | -2.24070e+01 | |||
| Coefficient B | 9.56680e-01 | |||
| Coefficient C | -6.18900e-04 | |||
| Coefficient D | 1.58760e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 245.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 289.48 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 327.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 361.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 390.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 416.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 438.21 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 457.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 474.13 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0066874; 0.0003046] | Pa×s | [243.54; 448.87] |
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 | -1.17605e+01 | |||
| Coefficient B | 1.64461e+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. | 243.54 | |||
| Temperature range, max. | 448.87 | |||
| η | 0.0066874 | Pa×s | 243.54 | Calculated Property |
| η | 0.0037502 | Pa×s | 266.35 | Calculated Property |
| η | 0.0023041 | Pa×s | 289.17 | Calculated Property |
| η | 0.0015201 | Pa×s | 311.98 | Calculated Property |
| η | 0.0010614 | Pa×s | 334.80 | Calculated Property |
| η | 0.0007758 | Pa×s | 357.61 | Calculated Property |
| η | 0.0005888 | Pa×s | 380.42 | Calculated Property |
| η | 0.0004611 | Pa×s | 403.24 | Calculated Property |
| η | 0.0003706 | Pa×s | 426.05 | Calculated Property |
| η | 0.0003046 | Pa×s | 448.87 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,2-Dimethyl-3-heptanone.
Sources
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