- InChI
- InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3
- InChI Key
- UCSIFMPORANABL-UHFFFAOYSA-N
- Formula
- C10H20O
- SMILES
- CC(C)CCCC(C)CC=O
- Molecular Weight1
- 156.27
- CAS
- 5988-91-0
- Other Names
-
- Tetrahydrocitral
- 3,7-dimethyloctanal
- ω : Acentric Factor.
- 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).
- 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 | 0.5011 | Relay (1.0) Calculated Property | |
| ΔfusH° | 16.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.44 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.038 | Crippen Calculated Property | |
| McVol | 153.330 | ml/mol | McGowan Calculated Property |
| Pc | 2293.71 | kPa | Joback Calculated Property |
| Inp | [1156.00; 1156.00] |
|
|
| Inp | 1156.00 | NIST | |
| Inp | 1156.00 | NIST | |
| Tboil | 463.75 | K | Relay (1.0) Calculated Property |
| Tc | 653.60 | K | Relay (1.0) Calculated Property |
| Tfus | 222.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.552 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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 | [221.90; 527.09] | 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 | 1.83400e+00 | |||
| Coefficient B | 9.40160e-01 | |||
| Coefficient C | -5.19600e-04 | |||
| Coefficient D | 1.04700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 221.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 274.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 320.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 362.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 399.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 432.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 461.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 486.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 508.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 527.09 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0128629; 0.0003002] | Pa×s | [214.46; 456.34] |
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 | -1.14424e+01 | |||
| Coefficient B | 1.52031e+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. | 214.46 | |||
| Temperature range, max. | 456.34 | |||
| η | 0.0128629 | Pa×s | 214.46 | Calculated Property |
| η | 0.0058410 | Pa×s | 241.34 | Calculated Property |
| η | 0.0031070 | Pa×s | 268.21 | Calculated Property |
| η | 0.0018541 | Pa×s | 295.09 | Calculated Property |
| η | 0.0012060 | Pa×s | 321.96 | Calculated Property |
| η | 0.0008382 | Pa×s | 348.84 | Calculated Property |
| η | 0.0006137 | Pa×s | 375.72 | Calculated Property |
| η | 0.0004684 | Pa×s | 402.59 | Calculated Property |
| η | 0.0003698 | Pa×s | 429.47 | Calculated Property |
| η | 0.0003002 | Pa×s | 456.34 | Calculated Property |
Similar Compounds
Find more compounds similar to Octanal, 3,7-dimethyl-.
Sources
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