- InChI
- InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3
- InChI Key
- VNAWKNVDKFZFSU-UHFFFAOYSA-N
- Formula
- C6H14O2
- SMILES
- CCC(C)(CO)CO
- Molecular Weight1
- 118.17
- CAS
- 77-84-9
- Other Names
-
- 1,3-Propanediol, 2-ethyl-2-methyl-
- 2-Methyl-2-ethyl-1,3-propanediol
- 2-ethyl-2-methylpropane-1,3-diol
- 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).
- 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).
- 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 | 0.6891 | Relay (1.0) Calculated Property | |
| ΔfG° | -271.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -467.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.387 | Crippen Calculated Property | |
| McVol | 107.140 | ml/mol | McGowan Calculated Property |
| Pc | 3950.57 | kPa | Joback Calculated Property |
| Tboil | [498.95; 499.00] | K |
|
| Tboil | 499.00 | K | NIST |
| Tboil | 498.95 | K | NIST |
| Tc | 688.39 | K | Relay (1.0) Calculated Property |
| Tfus | [313.45; 315.30] | K |
|
| Tfus | 315.30 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 313.45 | K | NIST |
| Vc | 0.366 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [156.31; 367.68] | 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 | -1.64570e+01 | |||
| Coefficient B | 7.67640e-01 | |||
| Coefficient C | -5.35200e-04 | |||
| Coefficient D | 1.51700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 156.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.85 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 257.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 283.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 304.98 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 323.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 340.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 354.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 367.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0227685; 0.0001583] | Pa×s | [314.38; 478.43] |
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 | -1.82718e+01 | |||
| Coefficient B | 4.55512e+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. | 314.38 | |||
| Temperature range, max. | 478.43 | |||
| η | 0.0227685 | Pa×s | 314.38 | Calculated Property |
| η | 0.0102909 | Pa×s | 332.60 | Calculated Property |
| η | 0.0050514 | Pa×s | 350.83 | Calculated Property |
| η | 0.0026601 | Pa×s | 369.06 | Calculated Property |
| η | 0.0014880 | Pa×s | 387.29 | Calculated Property |
| η | 0.0008770 | Pa×s | 405.52 | Calculated Property |
| η | 0.0005409 | Pa×s | 423.75 | Calculated Property |
| η | 0.0003472 | Pa×s | 441.98 | Calculated Property |
| η | 0.0002308 | Pa×s | 460.21 | Calculated Property |
| η | 0.0001583 | Pa×s | 478.43 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [386.16; 525.26] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.63740e+01 | |||
| Coefficient B | -4.92730e+03 | |||
| Coefficient C | -7.98580e+01 | |||
| Temperature range, min. | 386.16 | |||
| Temperature range, max. | 525.26 | |||
| Pvap | 1.33 | kPa | 386.16 | Calculated Property |
| Pvap | 2.89 | kPa | 401.62 | Calculated Property |
| Pvap | 5.83 | kPa | 417.07 | Calculated Property |
| Pvap | 11.05 | kPa | 432.53 | Calculated Property |
| Pvap | 19.87 | kPa | 447.98 | Calculated Property |
| Pvap | 34.07 | kPa | 463.44 | Calculated Property |
| Pvap | 56.04 | kPa | 478.89 | Calculated Property |
| Pvap | 88.80 | kPa | 494.35 | Calculated Property |
| Pvap | 136.15 | kPa | 509.80 | Calculated Property |
| Pvap | 202.64 | kPa | 525.26 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Ethyl-2-methyl-1,3-propanediol.
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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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