- InChI
- InChI=1S/C8H18O/c1-6-8(5,9)7(2,3)4/h9H,6H2,1-5H3
- InChI Key
- KLIHWYNSISMOMR-UHFFFAOYSA-N
- Formula
- C8H18O
- SMILES
- CCC(C)(O)C(C)(C)C
- Molecular Weight1
- 130.23
- CAS
- 7294-05-5
- Other Names
-
- 2,2,3-Trimethyl-3-pentanol
- 2,2,3-trimethylpentan-3-ol
- 3-Pentanol, 2,2,3-trimethyl-
- 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).
- 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 | 0.5182 | Relay (1.0) Calculated Property | |
| ΔfG° | -114.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -401.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 5.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.27 | Aq. Solubility Prediction | |
| logPoct/wat | 2.194 | Crippen Calculated Property | |
| McVol | 129.450 | ml/mol | McGowan Calculated Property |
| Pc | 2902.98 | kPa | Joback Calculated Property |
| Ip | [1264.00; 1289.00] |
|
|
| Ip | 1264.00 | NIST | |
| Ip | 1289.00 | NIST | |
| Ip | 1264.00 | NIST | |
| Tboil | [423.65; 426.65] | K |
|
| Tboil | 426.65 ± 3.00 | K | NIST |
| Tboil | 423.65 ± 3.00 | K | NIST |
| Tc | 618.61 | K | Relay (1.0) Calculated Property |
| Tfus | 267.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.459 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 47.30 | kJ/mol | 372.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [184.77; 453.66] | 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 | -4.80390e+01 | |||
| Coefficient B | 1.04950e+00 | |||
| Coefficient C | -7.85400e-04 | |||
| Coefficient D | 2.37600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 184.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 235.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 279.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 316.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 348.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 376.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 399.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 419.83 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 437.59 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 453.66 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0350712; 0.0002325] | Pa×s | [267.15; 453.20] |
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 | -1.55697e+01 | |||
| Coefficient B | 3.26439e+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. | 267.15 | |||
| Temperature range, max. | 453.20 | |||
| η | 0.0350712 | Pa×s | 267.15 | Calculated Property |
| η | 0.0145815 | Pa×s | 287.82 | Calculated Property |
| η | 0.0068192 | Pa×s | 308.49 | Calculated Property |
| η | 0.0035085 | Pa×s | 329.17 | Calculated Property |
| η | 0.0019526 | Pa×s | 349.84 | Calculated Property |
| η | 0.0011602 | Pa×s | 370.51 | Calculated Property |
| η | 0.0007283 | Pa×s | 391.18 | Calculated Property |
| η | 0.0004791 | Pa×s | 411.86 | Calculated Property |
| η | 0.0003280 | Pa×s | 432.53 | Calculated Property |
| η | 0.0002325 | Pa×s | 453.20 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [318.55; 452.27] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57549e+01 | |||
| Coefficient B | -4.29960e+03 | |||
| Coefficient C | -4.05700e+01 | |||
| Temperature range, min. | 318.55 | |||
| Temperature range, max. | 452.27 | |||
| Pvap | 1.33 | kPa | 318.55 | Calculated Property |
| Pvap | 2.92 | kPa | 333.41 | Calculated Property |
| Pvap | 5.94 | kPa | 348.27 | Calculated Property |
| Pvap | 11.30 | kPa | 363.12 | Calculated Property |
| Pvap | 20.33 | kPa | 377.98 | Calculated Property |
| Pvap | 34.79 | kPa | 392.84 | Calculated Property |
| Pvap | 57.02 | kPa | 407.70 | Calculated Property |
| Pvap | 89.92 | kPa | 422.55 | Calculated Property |
| Pvap | 137.05 | kPa | 437.41 | Calculated Property |
| Pvap | 202.63 | kPa | 452.27 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,4,4-Trimethyl-3-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
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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