- InChI
- InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
- InChI Key
- JCTXKRPTIMZBJT-UHFFFAOYSA-N
- Formula
- C8H18O2
- SMILES
- CC(C)C(O)C(C)(C)CO
- Molecular Weight1
- 146.23
- CAS
- 144-19-4
- Other Names
-
- 1,3-Dihydroxy-2,2,4-trimethyl pentane
- 2,2,4-Trimethyl pentanediol-1,3
- 2,2,4-trimethyl-1,3-pentanediol
- 2,2,4-trimethylpentane-1,3-diol
- TMPD
- TMPD Glycol
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 10.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.20 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -1.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.022 | Crippen Calculated Property | |
| McVol | 135.320 | ml/mol | McGowan Calculated Property |
| Inp | [1156.60; 1156.60] |
|
|
| Inp | 1156.60 | NIST | |
| Inp | 1156.60 | NIST | |
| I | [1980.00; 1980.00] |
|
|
| I | 1980.00 | NIST | |
| I | 1980.00 | NIST | |
| Tboil | 505.20 | K | NIST |
| Tc | 708.20 | K | DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development |
| Tfus | 323.15 ± 3.00 | K | NIST |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [349.04; 407.98] | J/mol×K | [562.69; 732.07] |
|
| Cp,gas | 349.04 | J/mol×K | 562.69 | Joback Calculated Property |
| Cp,gas | 360.14 | J/mol×K | 590.92 | Joback Calculated Property |
| Cp,gas | 370.70 | J/mol×K | 619.15 | Joback Calculated Property |
| Cp,gas | 380.75 | J/mol×K | 647.38 | Joback Calculated Property |
| Cp,gas | 390.29 | J/mol×K | 675.61 | Joback Calculated Property |
| Cp,gas | 399.36 | J/mol×K | 703.84 | Joback Calculated Property |
| Cp,gas | 407.98 | J/mol×K | 732.07 | Joback Calculated Property |
| η | [0.0000387; 0.3212126] | Pa×s | [273.98; 562.69] |
|
| η | 0.3212126 | Pa×s | 273.98 | Joback Calculated Property |
| η | 0.0232070 | Pa×s | 322.10 | Joback Calculated Property |
| η | 0.0033196 | Pa×s | 370.22 | Joback Calculated Property |
| η | 0.0007427 | Pa×s | 418.33 | Joback Calculated Property |
| η | 0.0002263 | Pa×s | 466.45 | Joback Calculated Property |
| η | 0.0000861 | Pa×s | 514.57 | Joback Calculated Property |
| η | 0.0000387 | Pa×s | 562.69 | Joback Calculated Property |
| ΔfusH | 24.20 | kJ/mol | 328.30 | NIST |
| ΔvapH | [55.00; 66.60] | kJ/mol | [442.50; 457.50] |
|
| ΔvapH | 66.60 ± 2.10 | kJ/mol | 442.50 | NIST |
| ΔvapH | 60.30 ± 1.70 | kJ/mol | 442.50 | NIST |
| ΔvapH | 55.00 ± 1.60 | kJ/mol | 442.50 | NIST |
| ΔvapH | 58.50 | kJ/mol | 457.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [391.16; 531.74] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.63742e+01 | |||
| Coefficient B | -4.97984e+03 | |||
| Coefficient C | -8.15960e+01 | |||
| Temperature range, min. | 391.16 | |||
| Temperature range, max. | 531.74 | |||
| Pvap | 1.33 | kPa | 391.16 | Calculated Property |
| Pvap | 2.89 | kPa | 406.78 | Calculated Property |
| Pvap | 5.83 | kPa | 422.40 | Calculated Property |
| Pvap | 11.05 | kPa | 438.02 | Calculated Property |
| Pvap | 19.87 | kPa | 453.64 | Calculated Property |
| Pvap | 34.07 | kPa | 469.26 | Calculated Property |
| Pvap | 56.04 | kPa | 484.88 | Calculated Property |
| Pvap | 88.80 | kPa | 500.50 | Calculated Property |
| Pvap | 136.15 | kPa | 516.12 | Calculated Property |
| Pvap | 202.64 | kPa | 531.74 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Pentanediol, 2,2,4-trimethyl-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.