- InChI
- InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3
- InChI Key
- DFOXKPDFWGNLJU-UHFFFAOYSA-N
- Formula
- C6H14O
- SMILES
- CC(O)C(C)(C)C
- Molecular Weight1
- 102.17
- CAS
- 464-07-3
- Other Names
-
- (CH3)3CCH(CH3)OH
- 2,2-Dimethyl-3-butanol
- 2-Butanol, 3,3-dimethyl-
- 3,3-Dimethyl-2-butanol
- 3,3-dimethylbutan-2-ol
- Pinacolyl alcohol
- Pinacolyl alcohol-tert-butyl methylcarbinol
- tert-Butyl Methyl carbinol
- 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).
- Ttriple : Triple Point Temperature (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 | 0.4945 | Relay (1.0) Calculated Property | |
| ΔfG° | -136.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -360.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 4.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.80 ± 0.30 | kJ/mol | NIST |
| IE | 9.81 | eV | Relay (1.0) Calculated Property |
| log10WS | [-0.62; -0.62] |
|
|
| log10WS | -0.62 | Aq. Solubility Prediction | |
| log10WS | -0.62 | Estimated Solubility | |
| logPoct/wat | 1.413 | Crippen Calculated Property | |
| McVol | 101.270 | ml/mol | McGowan Calculated Property |
| Pc | 3564.27 | kPa | Joback Calculated Property |
| Inp | [712.00; 740.60] |
|
|
| Inp | 722.00 | NIST | |
| Inp | 721.00 | NIST | |
| Inp | 723.00 | NIST | |
| Inp | 722.30 | NIST | |
| Inp | 723.40 | NIST | |
| Inp | 717.00 | NIST | |
| Inp | 728.00 | NIST | |
| Inp | Outlier 740.60 | NIST | |
| Inp | 712.00 | NIST | |
| Ip | [1109.10; 1118.00] |
|
|
| Ip | 1114.00 | NIST | |
| Ip | 1118.00 | NIST | |
| Ip | 1109.10 | NIST | |
| Ip | 1112.00 | NIST | |
| Ip | 1114.00 | NIST | |
| Ip | 1114.00 | NIST | |
| Tboil | [390.15; 395.15] | K |
|
| Tboil | 393.60 | K | NIST |
| Tboil | 392.65 ± 2.00 | K | NIST |
| Tboil | 392.70 ± 2.00 | K | NIST |
| Tboil | 392.00 ± 3.00 | K | NIST |
| Tboil | 393.65 ± 1.00 | K | NIST |
| Tboil | 394.40 ± 2.00 | K | NIST |
| Tboil | 393.65 ± 1.50 | K | NIST |
| Tboil | 392.15 ± 2.00 | K | NIST |
| Tboil | 391.65 ± 2.00 | K | NIST |
| Tboil | 392.15 ± 2.00 | K | NIST |
| Tboil | 392.65 ± 2.00 | K | NIST |
| Tboil | 391.40 ± 2.00 | K | NIST |
| Tboil | 392.65 ± 2.00 | K | NIST |
| Tboil | 393.55 ± 1.00 | K | NIST |
| Tboil | 394.15 ± 2.00 | K | NIST |
| Tboil | 393.55 ± 2.00 | K | NIST |
| Tboil | Outlier 390.15 ± 3.00 | K | NIST |
| Tboil | 393.90 ± 2.00 | K | NIST |
| Tboil | 393.45 ± 1.00 | K | NIST |
| Tboil | 394.15 ± 2.00 | K | NIST |
| Tboil | 395.15 ± 2.00 | K | NIST |
| Tc | 566.01 | K | Relay (1.0) Calculated Property |
| Tfus | [278.15; 278.25] | K |
|
| Tfus | 278.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 278.25 | K | Aq. Solubility Prediction |
| Ttriple | 278.40 ± 0.15 | K | NIST |
| Vc | 0.359 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [46.80; 48.30] | kJ/mol | [351.50; 365.50] |
|
| ΔvapH | 48.30 | kJ/mol | 351.50 | NIST |
| ΔvapH | 46.80 | kJ/mol | 365.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [143.49; 349.55] | 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 | -2.34300e+01 | |||
| Coefficient B | 7.39580e-01 | |||
| Coefficient C | -5.08000e-04 | |||
| Coefficient D | 1.41400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 143.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 180.90 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 213.63 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 242.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 266.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 288.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 306.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 322.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 336.99 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 349.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0092241; 0.0002812] | Pa×s | [278.20; 420.21] |
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 | -1.50143e+01 | |||
| Coefficient B | 2.87335e+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. | 278.20 | |||
| Temperature range, max. | 420.21 | |||
| η | 0.0092241 | Pa×s | 278.20 | Calculated Property |
| η | 0.0052987 | Pa×s | 293.98 | Calculated Property |
| η | 0.0032207 | Pa×s | 309.76 | Calculated Property |
| η | 0.0020544 | Pa×s | 325.54 | Calculated Property |
| η | 0.0013661 | Pa×s | 341.32 | Calculated Property |
| η | 0.0009417 | Pa×s | 357.09 | Calculated Property |
| η | 0.0006699 | Pa×s | 372.87 | Calculated Property |
| η | 0.0004900 | Pa×s | 388.65 | Calculated Property |
| η | 0.0003672 | Pa×s | 404.43 | Calculated Property |
| η | 0.0002812 | Pa×s | 420.21 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.20; 202.63] | kPa | [278.45; 415.86] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.40014e+01 | |||
| Coefficient B | -2.68958e+03 | |||
| Coefficient C | -1.06359e+02 | |||
| Temperature range, min. | 278.45 | |||
| Temperature range, max. | 415.86 | |||
| Pvap | 0.20 | kPa | 278.45 | Calculated Property |
| Pvap | 0.70 | kPa | 293.72 | Calculated Property |
| Pvap | 2.07 | kPa | 308.99 | Calculated Property |
| Pvap | 5.25 | kPa | 324.25 | Calculated Property |
| Pvap | 11.78 | kPa | 339.52 | Calculated Property |
| Pvap | 23.93 | kPa | 354.79 | Calculated Property |
| Pvap | 44.79 | kPa | 370.06 | Calculated Property |
| Pvap | 78.27 | kPa | 385.32 | Calculated Property |
| Pvap | 129.08 | kPa | 400.59 | Calculated Property |
| Pvap | 202.63 | kPa | 415.86 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,3-Dimethylbutane-2-ol.
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
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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