- InChI
- InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3
- InChI Key
- BAYAKMPRFGNNFW-UHFFFAOYSA-N
- Formula
- C7H16O
- SMILES
- CC(C)C(O)C(C)C
- Molecular Weight1
- 116.20
- CAS
- 600-36-2
- Other Names
-
- 2,4-Dimethyl-3-hydroxypentane
- 2,4-dimethyl-3-pentanol
- 2,4-dimethylpentan-3-ol
- Diisopropylcarbinol
- Diisopropylmethanol
- 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.
- Ip : 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 | 0.5549 | Relay (1.0) Calculated Property | |
| ΔfG° | -136.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -354.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.82 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.22; -1.22] |
|
|
| log10WS | -1.22 | Aq. Solubility Prediction | |
| log10WS | -1.22 | Estimated Solubility | |
| logPoct/wat | 1.659 | Crippen Calculated Property | |
| McVol | 115.360 | ml/mol | McGowan Calculated Property |
| Pc | 3177.55 | kPa | Joback Calculated Property |
| Inp | [132.11; 838.00] |
|
|
| Inp | 820.00 | NIST | |
| Inp | 831.00 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | Outlier 132.11 | NIST | |
| Inp | Outlier 132.11 | NIST | |
| Ip | [1157.00; 1220.00] |
|
|
| Ip | 1157.00 | NIST | |
| Ip | 1220.00 | NIST | |
| Ip | 1157.00 | NIST | |
| Ip | 1157.00 | NIST | |
| Ip | 1187.00 | NIST | |
| Ip | 1220.00 | NIST | |
| Tboil | [404.65; 418.15] | K |
|
| Tboil | 411.90 | K | NIST |
| Tboil | 408.15 ± 3.00 | K | NIST |
| Tboil | 412.15 ± 3.00 | K | NIST |
| Tboil | 410.65 ± 1.50 | K | NIST |
| Tboil | 411.75 ± 1.00 | K | NIST |
| Tboil | 412.65 ± 3.00 | K | NIST |
| Tboil | 412.05 ± 1.00 | K | NIST |
| Tboil | 409.65 ± 2.00 | K | NIST |
| Tboil | 413.15 ± 3.00 | K | NIST |
| Tboil | 411.80 ± 1.00 | K | NIST |
| Tboil | 412.15 ± 3.00 | K | NIST |
| Tboil | 409.15 ± 3.00 | K | NIST |
| Tboil | 411.65 ± 3.00 | K | NIST |
| Tboil | 412.15 ± 5.00 | K | NIST |
| Tboil | Outlier 418.15 ± 5.00 | K | NIST |
| Tboil | 410.65 ± 3.00 | K | NIST |
| Tboil | 413.15 ± 3.00 | K | NIST |
| Tboil | Outlier 404.65 ± 3.00 | K | NIST |
| Tc | 596.70 | K | Relay (1.0) Calculated Property |
| Tfus | [234.15; 260.70] | K |
|
| Tfus | 260.70 | K | Calorimetric and FTIR study of selected aliphatic heptanols |
| Tfus | 234.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.416 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [45.70; 53.60] | kJ/mol | [328.00; 359.50] |
|
| ΔvapH | 51.80 | kJ/mol | 328.00 | NIST |
| ΔvapH | 48.80 | kJ/mol | 343.00 | NIST |
| ΔvapH | 45.70 | kJ/mol | 358.00 | NIST |
| ΔvapH | 53.60 | kJ/mol | 359.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [165.54; 400.75] | 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 | -3.23000e+00 | |||
| Coefficient B | 7.20580e-01 | |||
| Coefficient C | -3.97000e-04 | |||
| Coefficient D | 8.04000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 165.54 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 241.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 273.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 302.27 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 327.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 349.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 369.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 386.14 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 400.75 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0304538; 0.0002303] | Pa×s | [247.43; 435.01] |
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 | -1.48187e+01 | |||
| Coefficient B | 2.80261e+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. | 247.43 | |||
| Temperature range, max. | 435.01 | |||
| η | 0.0304538 | Pa×s | 247.43 | Calculated Property |
| η | 0.0126311 | Pa×s | 268.27 | Calculated Property |
| η | 0.0059477 | Pa×s | 289.11 | Calculated Property |
| η | 0.0030992 | Pa×s | 309.95 | Calculated Property |
| η | 0.0017532 | Pa×s | 330.80 | Calculated Property |
| η | 0.0010610 | Pa×s | 351.64 | Calculated Property |
| η | 0.0006793 | Pa×s | 372.48 | Calculated Property |
| η | 0.0004559 | Pa×s | 393.32 | Calculated Property |
| η | 0.0003185 | Pa×s | 414.17 | Calculated Property |
| η | 0.0002303 | Pa×s | 435.01 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [314.44; 433.82] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.58493e+01 | |||
| Coefficient B | -3.89667e+03 | |||
| Coefficient C | -6.40440e+01 | |||
| Temperature range, min. | 314.44 | |||
| Temperature range, max. | 433.82 | |||
| Pvap | 1.33 | kPa | 314.44 | Calculated Property |
| Pvap | 2.92 | kPa | 327.70 | Calculated Property |
| Pvap | 5.92 | kPa | 340.97 | Calculated Property |
| Pvap | 11.26 | kPa | 354.23 | Calculated Property |
| Pvap | 20.25 | kPa | 367.50 | Calculated Property |
| Pvap | 34.68 | kPa | 380.76 | Calculated Property |
| Pvap | 56.86 | kPa | 394.03 | Calculated Property |
| Pvap | 89.75 | kPa | 407.29 | Calculated Property |
| Pvap | 136.91 | kPa | 420.56 | Calculated Property |
| Pvap | 202.64 | kPa | 433.82 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pentanol, 2,4-dimethyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Calorimetric and FTIR study of selected aliphatic heptanols
- Effect of Isomerism on the Liquid-Liquid Phase Behavior of Mixtures of 1-Alkyl-3-methylimidazolium Bis((trifluoromethyl)sulfonyl)amide Ionic Liquids with Heptanol
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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