- InChI
- InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
- InChI Key
- DUXCSEISVMREAX-UHFFFAOYSA-N
- Formula
- C6H14O
- SMILES
- CC(C)(C)CCO
- Molecular Weight1
- 102.17
- CAS
- 624-95-3
- Other Names
-
- 3,3-Dimethyl-1-butanol
- 3,3-dimethylbutan-1-ol
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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.
- I : 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 |
|---|---|---|---|
| ΔfG° | -134.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -328.15 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 7.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.00 ± 0.20 | kJ/mol | NIST |
| log10WS | [-0.50; -0.50] |
|
|
| log10WS | -0.50 | Aq. Sol... | |
| log10WS | -0.50 | Estimat... | |
| logPoct/wat | 1.415 | Crippen Calculated Property | |
| McVol | 101.270 | ml/mol | McGowan Calculated Property |
| Pc | 3530.46 | kPa | Joback Calculated Property |
| Inp | [779.00; 816.70] |
|
|
| Inp | 815.50 | NIST | |
| Inp | 816.70 | NIST | |
| Inp | 796.00 | NIST | |
| Inp | 779.00 | NIST | |
| Inp | 779.00 | NIST | |
| Inp | 779.00 | NIST | |
| I | [1249.00; 1276.00] |
|
|
| I | 1276.00 | NIST | |
| I | 1276.00 | NIST | |
| I | 1249.00 | NIST | |
| I | 1249.00 | NIST | |
| Tboil | [412.15; 416.20] | K |
|
| Tboil | 416.20 | K | NIST |
| Tboil | 415.65 ± 3.00 | K | NIST |
| Tboil | Outlier 412.15 ± 4.00 | K | NIST |
| Tboil | 416.00 ± 2.00 | K | NIST |
| Tboil | 414.15 ± 2.00 | K | NIST |
| Tboil | 414.65 ± 2.00 | K | NIST |
| Tboil | 416.15 ± 2.00 | K | NIST |
| Tboil | 414.15 ± 2.00 | K | NIST |
| Tboil | 414.65 ± 2.00 | K | NIST |
| Tboil | 414.15 ± 2.00 | K | NIST |
| Tc | 596.64 | K | Joback Calculated Property |
| Tfus | 220.62 | K | Joback Calculated Property |
| Vc | 0.380 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [210.01; 266.42] | J/mol×K | [425.63; 596.64] |
|
| Cp,gas | 210.01 | J/mol×K | 425.63 | Joback Calculated Property |
| Cp,gas | 220.61 | J/mol×K | 454.13 | Joback Calculated Property |
| Cp,gas | 230.71 | J/mol×K | 482.63 | Joback Calculated Property |
| Cp,gas | 240.32 | J/mol×K | 511.13 | Joback Calculated Property |
| Cp,gas | 249.46 | J/mol×K | 539.64 | Joback Calculated Property |
| Cp,gas | 258.15 | J/mol×K | 568.14 | Joback Calculated Property |
| Cp,gas | 266.42 | J/mol×K | 596.64 | Joback Calculated Property |
| Cp,liquid | 236.08 | J/mol×K | 298.15 | NIST |
| η | [0.0002697; 0.1316325] | Pa×s | [220.62; 425.63] |
|
| η | 0.1316325 | Pa×s | 220.62 | Joback Calculated Property |
| η | 0.0234865 | Pa×s | 254.79 | Joback Calculated Property |
| η | 0.0062994 | Pa×s | 288.96 | Joback Calculated Property |
| η | 0.0022318 | Pa×s | 323.12 | Joback Calculated Property |
| η | 0.0009643 | Pa×s | 357.29 | Joback Calculated Property |
| η | 0.0004823 | Pa×s | 391.46 | Joback Calculated Property |
| η | 0.0002697 | Pa×s | 425.63 | Joback Calculated Property |
| ΔfusH | 9.54 | kJ/mol | 235.70 | NIST |
| ΔvapH | [49.40; 58.60] | kJ/mol | [328.00; 385.00] |
|
| ΔvapH | 58.60 ± 0.10 | kJ/mol | 328.00 | NIST |
| ΔvapH | 55.40 ± 0.10 | kJ/mol | 343.00 | NIST |
| ΔvapH | 52.40 ± 0.10 | kJ/mol | 358.00 | NIST |
| ΔvapH | 50.80 | kJ/mol | 371.50 | NIST |
| ΔvapH | 49.40 | kJ/mol | 385.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [316.24; 412.10] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.83028e+01 | |||
| Coefficient B | -4.46569e+03 | |||
| Coefficient C | -6.83540e+01 | |||
| Temperature range, min. | 316.24 | |||
| Temperature range, max. | 412.10 | |||
| Pvap | 1.33 | kPa | 316.24 | Calculated Property |
| Pvap | 2.80 | kPa | 326.89 | Calculated Property |
| Pvap | 5.55 | kPa | 337.54 | Calculated Property |
| Pvap | 10.43 | kPa | 348.19 | Calculated Property |
| Pvap | 18.72 | kPa | 358.84 | Calculated Property |
| Pvap | 32.25 | kPa | 369.50 | Calculated Property |
| Pvap | 53.53 | kPa | 380.15 | Calculated Property |
| Pvap | 85.91 | kPa | 390.80 | Calculated Property |
| Pvap | 133.77 | kPa | 401.45 | Calculated Property |
| Pvap | 202.66 | kPa | 412.10 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanol, 3,3-dimethyl-.
Sources
- 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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that the value is more than 2 standard deviations away from the
property mean.