- InChI
- InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h4-8H,1-3H3/b5-4-
- InChI Key
- WFRYPJOHULJNDS-SNAWJCMRSA-N
- Formula
- C7H14O
- SMILES
- C/C=C/C(O)C(C)C
- Molecular Weight1
- 114.19
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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 | 0.5117 | Relay (1.0) Calculated Property | |
| ΔfG° | -53.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -266.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.22 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.579 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3341.24 | kPa | Joback Calculated Property |
| Tboil | 419.15 | K | Relay (1.0) Calculated Property |
| Tc | 590.01 | K | Relay (1.0) Calculated Property |
| Tfus | 257.30 | K | Relay (1.0) Calculated Property |
| Vc | 0.390 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [151.85; 369.63] | 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 | -1.57300e+01 | |||
| Coefficient B | 7.34660e-01 | |||
| Coefficient C | -4.77600e-04 | |||
| Coefficient D | 1.28300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 151.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 190.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 279.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 302.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 322.53 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 340.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 355.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 369.63 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.5028417; 0.0001887] | Pa×s | [194.39; 441.20] |
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 | -1.47882e+01 | |||
| Coefficient B | 2.74103e+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. | 194.39 | |||
| Temperature range, max. | 441.20 | |||
| η | 0.5028417 | Pa×s | 194.39 | Calculated Property |
| η | 0.0879701 | Pa×s | 221.81 | Calculated Property |
| η | 0.0225862 | Pa×s | 249.24 | Calculated Property |
| η | 0.0075930 | Pa×s | 276.66 | Calculated Property |
| η | 0.0031072 | Pa×s | 304.08 | Calculated Property |
| η | 0.0014741 | Pa×s | 331.50 | Calculated Property |
| η | 0.0007837 | Pa×s | 358.93 | Calculated Property |
| η | 0.0004558 | Pa×s | 386.35 | Calculated Property |
| η | 0.0002848 | Pa×s | 413.77 | Calculated Property |
| η | 0.0001887 | Pa×s | 441.20 | Calculated Property |
Similar Compounds
Find more compounds similar to trans-2-Methyl-4-hexen-3-ol.
Sources
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