- InChI
- InChI=1S/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3
- InChI Key
- KYWJZCSJMOILIZ-UHFFFAOYSA-N
- Formula
- C7H16O
- SMILES
- CCCC(C)(O)CC
- Molecular Weight1
- 116.20
- CAS
- 597-96-6
- Other Names
-
- 2-Ethyl-2-pentanol
- 3-Methyl-3-hexanol
- 3-Methyl-hexanol-(3)
- 3-methylhexan-3-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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor 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 | 0.5851 | Relay (1.0) Calculated Property | |
| ΔfG° | -125.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -376.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.65 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.00; -0.98] |
|
|
| log10WS | -1.00 | Aq. Solubility Prediction | |
| log10WS | -0.98 | Estimated Solubility | |
| logPoct/wat | 1.948 | Crippen Calculated Property | |
| McVol | 115.360 | ml/mol | McGowan Calculated Property |
| Pc | 3159.72 | kPa | Joback Calculated Property |
| Inp | [827.00; 827.00] |
|
|
| Inp | 827.00 | NIST | |
| Inp | 827.00 | NIST | |
| Tboil | [411.15; 416.15] | K |
|
| Tboil | 413.15 ± 3.00 | K | NIST |
| Tboil | 413.65 ± 3.00 | K | NIST |
| Tboil | 415.95 ± 0.50 | K | NIST |
| Tboil | 413.65 ± 3.00 | K | NIST |
| Tboil | 415.95 ± 1.00 | K | NIST |
| Tboil | 411.15 ± 3.00 | K | NIST |
| Tboil | 415.65 ± 3.00 | K | NIST |
| Tboil | 416.15 ± 3.00 | K | NIST |
| Tboil | 412.65 ± 3.00 | K | NIST |
| Tboil | 413.15 ± 3.00 | K | NIST |
| Tc | 598.64 | K | Relay (1.0) Calculated Property |
| Tfus | 222.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.426 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 53.60 | kJ/mol | 369.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [165.02; 400.60] | 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 | -2.26570e+01 | |||
| Coefficient B | 8.28660e-01 | |||
| Coefficient C | -5.59200e-04 | |||
| Coefficient D | 1.53800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 165.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 207.33 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 244.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 276.92 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 305.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 329.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 351.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 369.67 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 386.02 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 400.60 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0985996; 0.0002783] | Pa×s | [231.89; 433.13] |
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 | -1.49507e+01 | |||
| Coefficient B | 2.92969e+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. | 231.89 | |||
| Temperature range, max. | 433.13 | |||
| η | 0.0985996 | Pa×s | 231.89 | Calculated Property |
| η | 0.0324588 | Pa×s | 254.25 | Calculated Property |
| η | 0.0127880 | Pa×s | 276.61 | Calculated Property |
| η | 0.0057914 | Pa×s | 298.97 | Calculated Property |
| η | 0.0029285 | Pa×s | 321.33 | Calculated Property |
| η | 0.0016182 | Pa×s | 343.69 | Calculated Property |
| η | 0.0009614 | Pa×s | 366.05 | Calculated Property |
| η | 0.0006065 | Pa×s | 388.41 | Calculated Property |
| η | 0.0004022 | Pa×s | 410.77 | Calculated Property |
| η | 0.0002783 | Pa×s | 433.13 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [318.68; 436.60] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57516e+01 | |||
| Coefficient B | -3.78938e+03 | |||
| Coefficient C | -7.36330e+01 | |||
| Temperature range, min. | 318.68 | |||
| Temperature range, max. | 436.60 | |||
| Pvap | 1.33 | kPa | 318.68 | Calculated Property |
| Pvap | 2.92 | kPa | 331.78 | Calculated Property |
| Pvap | 5.94 | kPa | 344.88 | Calculated Property |
| Pvap | 11.31 | kPa | 357.99 | Calculated Property |
| Pvap | 20.33 | kPa | 371.09 | Calculated Property |
| Pvap | 34.80 | kPa | 384.19 | Calculated Property |
| Pvap | 57.03 | kPa | 397.29 | Calculated Property |
| Pvap | 89.94 | kPa | 410.40 | Calculated Property |
| Pvap | 137.08 | kPa | 423.50 | Calculated Property |
| Pvap | 202.66 | kPa | 436.60 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexanol, 3-methyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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