- InChI
- InChI=1S/C7H16O/c1-4-6(2)5-7(3)8/h6-8H,4-5H2,1-3H3
- InChI Key
- KZUBXUKRWLMPIO-UHFFFAOYSA-N
- Formula
- C7H16O
- SMILES
- CCC(C)CC(C)O
- Molecular Weight1
- 116.20
- CAS
- 2313-61-3
- 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).
- 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).
- 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 | 0.5619 | Relay (1.0) Calculated Property | |
| ΔfG° | -133.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -389.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.803 | Crippen Calculated Property | |
| McVol | 115.360 | ml/mol | McGowan Calculated Property |
| Pc | 3149.09 | kPa | Joback Calculated Property |
| Tboil | [421.15; 425.15] | K |
|
| Tboil | 421.15 ± 3.00 | K | NIST |
| Tboil | 425.15 ± 2.00 | K | NIST |
| Tboil | 423.65 ± 1.50 | K | NIST |
| Tc | 595.97 | K | Relay (1.0) Calculated Property |
| Tfus | 198.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.419 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [165.85; 400.21] | 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 | -1.54800e+00 | |||
| Coefficient B | 7.14660e-01 | |||
| Coefficient C | -3.93800e-04 | |||
| Coefficient D | 8.09000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 165.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 241.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 273.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 301.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 326.86 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 349.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 368.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 385.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 400.21 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.4386858; 0.0002493] | Pa×s | [199.47; 432.83] |
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 | -1.46847e+01 | |||
| Coefficient B | 2.76479e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 199.47 | |||
| Temperature range, max. | 432.83 | |||
| η | 0.4386858 | Pa×s | 199.47 | Calculated Property |
| η | 0.0890612 | Pa×s | 225.40 | Calculated Property |
| η | 0.0251248 | Pa×s | 251.33 | Calculated Property |
| η | 0.0089807 | Pa×s | 277.26 | Calculated Property |
| η | 0.0038277 | Pa×s | 303.18 | Calculated Property |
| η | 0.0018661 | Pa×s | 329.11 | Calculated Property |
| η | 0.0010104 | Pa×s | 355.04 | Calculated Property |
| η | 0.0005947 | Pa×s | 380.97 | Calculated Property |
| η | 0.0003745 | Pa×s | 406.90 | Calculated Property |
| η | 0.0002493 | Pa×s | 432.83 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [333.45; 442.50] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49498e+01 | |||
| Coefficient B | -3.06775e+03 | |||
| Coefficient C | -1.24217e+02 | |||
| Temperature range, min. | 333.45 | |||
| Temperature range, max. | 442.50 | |||
| Pvap | 1.33 | kPa | 333.45 | Calculated Property |
| Pvap | 2.98 | kPa | 345.57 | Calculated Property |
| Pvap | 6.11 | kPa | 357.68 | Calculated Property |
| Pvap | 11.68 | kPa | 369.80 | Calculated Property |
| Pvap | 21.02 | kPa | 381.92 | Calculated Property |
| Pvap | 35.87 | kPa | 394.03 | Calculated Property |
| Pvap | 58.48 | kPa | 406.15 | Calculated Property |
| Pvap | 91.56 | kPa | 418.27 | Calculated Property |
| Pvap | 138.36 | kPa | 430.38 | Calculated Property |
| Pvap | 202.62 | kPa | 442.50 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Methyl-2-hexanol.
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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