- InChI
- InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h5-8H,3-4H2,1-2H3/b6-5+
- InChI Key
- BOEWENCXVIMZRU-AATRIKPKSA-N
- Formula
- C7H14O
- SMILES
- CCCC=CC(C)O
- Molecular Weight1
- 114.19
- CAS
- 67077-39-8
- Other Names
-
- ( E)-3-Hepten-2-ol
- (3E)-3-Hepten-2-ol
- trans-3-Hepten-2-ol
- 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).
- 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 | 0.5373 | Relay (1.0) Calculated Property | |
| ΔfG° | -50.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -289.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.723 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3310.55 | kPa | Joback Calculated Property |
| Inp | [1090.00; 1090.00] |
|
|
| Inp | 1090.00 | NIST | |
| Inp | 1090.00 | NIST | |
| Tboil | 420.92 | K | Relay (1.0) Calculated Property |
| Tc | 588.24 | K | Relay (1.0) Calculated Property |
| Tfus | 216.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.415 | 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 | [152.16; 369.09] | 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 | -1.40480e+01 | |||
| Coefficient B | 7.28740e-01 | |||
| Coefficient C | -4.74400e-04 | |||
| Coefficient D | 1.28800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 190.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 279.07 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 301.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 321.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 339.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 355.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 369.09 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.1747804; 0.0002044] | Pa×s | [209.39; 438.93] |
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 | -1.46542e+01 | |||
| Coefficient B | 2.70321e+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. | 209.39 | |||
| Temperature range, max. | 438.93 | |||
| η | 0.1747804 | Pa×s | 209.39 | Calculated Property |
| η | 0.0430262 | Pa×s | 234.89 | Calculated Property |
| η | 0.0139387 | Pa×s | 260.40 | Calculated Property |
| η | 0.0055213 | Pa×s | 285.90 | Calculated Property |
| η | 0.0025453 | Pa×s | 311.41 | Calculated Property |
| η | 0.0013193 | Pa×s | 336.91 | Calculated Property |
| η | 0.0007501 | Pa×s | 362.41 | Calculated Property |
| η | 0.0004594 | Pa×s | 387.92 | Calculated Property |
| η | 0.0002989 | Pa×s | 413.42 | Calculated Property |
| η | 0.0002044 | Pa×s | 438.93 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hepten-2-ol, (E)-.
Sources
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