- InChI
- InChI=1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3
- InChI Key
- HMSVXZJWPVIVIV-UHFFFAOYSA-N
- Formula
- C7H16O
- SMILES
- CCC(O)C(C)(C)C
- Molecular Weight1
- 116.20
- CAS
- 3970-62-5
- Other Names
-
- 2,2-dimethyl-3-pentanol
- 2,2-dimethylpentan-3-ol
- 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.
- 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 | 0.5176 | Relay (1.0) Calculated Property | |
| ΔfG° | -128.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -361.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.73 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.15 | Aq. Solubility Prediction | |
| logPoct/wat | 1.803 | Crippen Calculated Property | |
| McVol | 115.360 | ml/mol | McGowan Calculated Property |
| Pc | 3188.33 | kPa | Joback Calculated Property |
| Inp | [806.00; 817.00] |
|
|
| Inp | 814.00 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 817.00 | NIST | |
| Inp | 814.00 | NIST | |
| Inp | 814.00 | NIST | |
| Inp | 814.00 | NIST | |
| Inp | Outlier 806.00 | NIST | |
| Inp | 814.00 | NIST | |
| Tboil | [405.20; 417.15] | K |
|
| Tboil | 405.20 | K | NIST |
| Tboil | 409.15 ± 3.00 | K | NIST |
| Tboil | 408.05 ± 2.00 | K | NIST |
| Tboil | 409.55 ± 1.00 | K | NIST |
| Tboil | 409.65 ± 1.00 | K | NIST |
| Tboil | 410.65 ± 3.00 | K | NIST |
| Tboil | 406.65 ± 2.00 | K | NIST |
| Tboil | 407.65 ± 3.00 | K | NIST |
| Tboil | 408.05 ± 1.00 | K | NIST |
| Tboil | 409.65 ± 3.00 | K | NIST |
| Tboil | Outlier 417.15 ± 5.00 | K | NIST |
| Tc | 593.33 | K | Relay (1.0) Calculated Property |
| Tfus | [268.15; 282.45] | K |
|
| Tfus | 280.50 | K | Calorimetric and FTIR study of selected aliphatic heptanols |
| Tfus | 268.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 271.48 | K | Aq. Solubility Prediction |
| Tfus | 282.45 ± 0.50 | K | NIST |
| Vc | 0.411 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 51.40 | kJ/mol | 364.50 | 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 | [0.0133138; 0.0002564] | Pa×s | [275.64; 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. | 275.64 | |||
| Temperature range, max. | 435.39 | |||
| η | 0.0133138 | Pa×s | 275.64 | Calculated Property |
| η | 0.0069414 | Pa×s | 293.39 | Calculated Property |
| η | 0.0038982 | Pa×s | 311.14 | Calculated Property |
| η | 0.0023299 | Pa×s | 328.89 | Calculated Property |
| η | 0.0014679 | Pa×s | 346.64 | Calculated Property |
| η | 0.0009674 | Pa×s | 364.39 | Calculated Property |
| η | 0.0006627 | Pa×s | 382.14 | Calculated Property |
| η | 0.0004695 | Pa×s | 399.89 | Calculated Property |
| η | 0.0003425 | Pa×s | 417.64 | Calculated Property |
| η | 0.0002564 | Pa×s | 435.39 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [316.18; 431.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49725e+01 | |||
| Coefficient B | -3.25877e+03 | |||
| Coefficient C | -9.42700e+01 | |||
| Temperature range, min. | 316.18 | |||
| Temperature range, max. | 431.58 | |||
| Pvap | 1.33 | kPa | 316.18 | Calculated Property |
| Pvap | 2.97 | kPa | 329.00 | Calculated Property |
| Pvap | 6.10 | kPa | 341.82 | Calculated Property |
| Pvap | 11.67 | kPa | 354.65 | Calculated Property |
| Pvap | 21.00 | kPa | 367.47 | Calculated Property |
| Pvap | 35.84 | kPa | 380.29 | Calculated Property |
| Pvap | 58.43 | kPa | 393.11 | Calculated Property |
| Pvap | 91.52 | kPa | 405.94 | Calculated Property |
| Pvap | 138.34 | kPa | 418.76 | Calculated Property |
| Pvap | 202.64 | kPa | 431.58 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pentanol, 2,2-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
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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