- InChI
- InChI=1S/C7H16O/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3
- InChI Key
- OIBKGNPMOMMSSI-UHFFFAOYSA-N
- Formula
- C7H16O
- SMILES
- CC(O)CC(C)(C)C
- Molecular Weight1
- 116.20
- CAS
- 6144-93-0
- Other Names
-
- 2-Pentanol, 4,4-dimethyl-
- 4,4-dimethylpentan-2-ol
- Methylneopentylcarbinol
- 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).
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5330 | Relay (1.0) Calculated Property | |
| ΔfG° | -128.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -395.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.803 | Crippen Calculated Property | |
| McVol | 115.360 | ml/mol | McGowan Calculated Property |
| Pc | 3188.33 | kPa | Joback Calculated Property |
| Ip | 1219.90 | NIST | |
| Tboil | [410.65; 411.15] | K |
|
| Tboil | 410.65 ± 3.00 | K | NIST |
| Tboil | 411.15 ± 2.00 | K | NIST |
| Tc | 577.49 | K | Relay (1.0) Calculated Property |
| Tfus | 213.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.414 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 410.50 | K | 98.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [164.71; 401.14] | 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 | -2.43390e+01 | |||
| Coefficient B | 8.34580e-01 | |||
| Coefficient C | -5.62400e-04 | |||
| Coefficient D | 1.53300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 164.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 207.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 244.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 277.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 305.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 330.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 351.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 370.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 386.69 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 401.14 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.3127081; 0.0002564] | Pa×s | [213.15; 435.39] |
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 | -1.50847e+01 | |||
| Coefficient B | 2.96751e+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. | 213.15 | |||
| Temperature range, max. | 435.39 | |||
| η | 0.3127081 | Pa×s | 213.15 | Calculated Property |
| η | 0.0736879 | Pa×s | 237.84 | Calculated Property |
| η | 0.0227898 | Pa×s | 262.54 | Calculated Property |
| η | 0.0086242 | Pa×s | 287.23 | Calculated Property |
| η | 0.0038064 | Pa×s | 311.92 | Calculated Property |
| η | 0.0018942 | Pa×s | 336.62 | Calculated Property |
| η | 0.0010370 | Pa×s | 361.31 | Calculated Property |
| η | 0.0006132 | Pa×s | 386.00 | Calculated Property |
| η | 0.0003862 | Pa×s | 410.70 | Calculated Property |
| η | 0.0002564 | Pa×s | 435.39 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [316.19; 433.49] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.51507e+01 | |||
| Coefficient B | -3.41435e+03 | |||
| Coefficient C | -8.64730e+01 | |||
| Temperature range, min. | 316.19 | |||
| Temperature range, max. | 433.49 | |||
| Pvap | 1.33 | kPa | 316.19 | Calculated Property |
| Pvap | 2.96 | kPa | 329.22 | Calculated Property |
| Pvap | 6.06 | kPa | 342.26 | Calculated Property |
| Pvap | 11.58 | kPa | 355.29 | Calculated Property |
| Pvap | 20.84 | kPa | 368.32 | Calculated Property |
| Pvap | 35.59 | kPa | 381.36 | Calculated Property |
| Pvap | 58.10 | kPa | 394.39 | Calculated Property |
| Pvap | 91.15 | kPa | 407.42 | Calculated Property |
| Pvap | 138.05 | kPa | 420.46 | Calculated Property |
| Pvap | 202.67 | kPa | 433.49 | Calculated Property |
Similar Compounds
Find more compounds similar to 4,4-DIMETHYL-2-PENTANOL.
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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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