- InChI
- InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h5,7-8H,4H2,1-3H3/b6-5+
- InChI Key
- ALSBKNSBCLYOOI-AATRIKPKSA-N
- Formula
- C7H14O
- SMILES
- CCC=C(C)C(C)O
- Molecular Weight1
- 114.19
- CAS
- 76966-27-3
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pvap : Vapor 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 | 0.4833 | Relay (1.0) Calculated Property | |
| ΔfG° | -59.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -282.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.723 | Crippen Calculated Property | |
| McVol | 111.060 | ml/mol | McGowan Calculated Property |
| Pc | 3329.68 | kPa | Joback Calculated Property |
| Tboil | 420.67 | K | Relay (1.0) Calculated Property |
| Tc | 595.64 | K | Relay (1.0) Calculated Property |
| Tfus | 211.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.404 | 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 | [152.31; 368.82] | 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 | -1.37390e+01 | |||
| Coefficient B | 7.28660e-01 | |||
| Coefficient C | -4.76700e-04 | |||
| Coefficient D | 1.30600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 190.16 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.60 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.04 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 278.89 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 301.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 321.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 339.06 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 354.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 368.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [329.72; 482.57] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41344e+01 | |||
| Coefficient B | -3.71692e+03 | |||
| Coefficient C | -6.12880e+01 | |||
| Temperature range, min. | 329.72 | |||
| Temperature range, max. | 482.57 | |||
| Pvap | 1.33 | kPa | 329.72 | Calculated Property |
| Pvap | 3.04 | kPa | 346.70 | Calculated Property |
| Pvap | 6.31 | kPa | 363.69 | Calculated Property |
| Pvap | 12.14 | kPa | 380.67 | Calculated Property |
| Pvap | 21.85 | kPa | 397.65 | Calculated Property |
| Pvap | 37.16 | kPa | 414.64 | Calculated Property |
| Pvap | 60.20 | kPa | 431.62 | Calculated Property |
| Pvap | 93.48 | kPa | 448.60 | Calculated Property |
| Pvap | 139.89 | kPa | 465.59 | Calculated Property |
| Pvap | 202.65 | kPa | 482.57 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methyl-3-hexen-2-ol.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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