- InChI
- InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3
- InChI Key
- DSKYSDCYIODJPC-UHFFFAOYSA-N
- Formula
- C9H20O2
- SMILES
- CCCCC(CC)(CO)CO
- Molecular Weight1
- 160.25
- CAS
- 115-84-4
- Other Names
-
- 2-Butyl-2-ethylpropanediol
- 2-Ethyl-2-Butylpropanediol-1,3
- 2-Ethyl-2-butyl-1,3-propandeiol
- 2-Ethyl-2-butyl-1,3-propanediol
- 2-butyl-2-ethyl-1,3-propanediol
- 2-n-Butyl-2-ethyl-1,3-propanediol
- 3,3-bis(hydroxymethyl)heptane
- BEP
- NSC 406603
- 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).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.7679 | Relay (1.0) Calculated Property | |
| ΔfG° | -245.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -485.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.06 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -2.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.558 | Crippen Calculated Property | |
| McVol | 149.410 | ml/mol | McGowan Calculated Property |
| Pc | 2832.35 | kPa | Joback Calculated Property |
| Tboil | 533.52 | K | Relay (1.0) Calculated Property |
| Tc | 712.77 | K | Relay (1.0) Calculated Property |
| Tfus | [312.20; 316.95] | K |
|
| Tfus | 316.95 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 314.25 ± 1.00 | K | NIST |
| Tfus | 312.20 ± 2.00 | K | NIST |
| Tfus | 314.80 ± 0.50 | K | NIST |
| Vc | 0.510 | m3/kmol | Relay (1.0) Calculated Property |
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Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 20.80 | kJ/mol | 317.30 | NIST |
| ΔvapH | [61.40; 74.30] | kJ/mol | [473.50; 473.50] |
|
| ΔvapH | 74.30 ± 0.30 | kJ/mol | 473.50 | NIST |
| ΔvapH | 67.20 ± 0.30 | kJ/mol | 473.50 | NIST |
| ΔvapH | 61.40 ± 0.60 | kJ/mol | 473.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 451.20 | K | 6.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [219.95; 522.46] | 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 | -1.91840e+01 | |||
| Coefficient B | 1.05264e+00 | |||
| Coefficient C | -6.98400e-04 | |||
| Coefficient D | 1.87400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 219.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 274.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 321.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 363.45 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 399.83 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 431.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 458.95 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 482.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 503.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 522.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0413869; 0.0000870] | Pa×s | [314.55; 524.99] |
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 | -1.85642e+01 | |||
| Coefficient B | 4.83760e+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. | 314.55 | |||
| Temperature range, max. | 524.99 | |||
| η | 0.0413869 | Pa×s | 314.55 | Calculated Property |
| η | 0.0142794 | Pa×s | 337.93 | Calculated Property |
| η | 0.0056542 | Pa×s | 361.32 | Calculated Property |
| η | 0.0025058 | Pa×s | 384.70 | Calculated Property |
| η | 0.0012190 | Pa×s | 408.08 | Calculated Property |
| η | 0.0006412 | Pa×s | 431.46 | Calculated Property |
| η | 0.0003603 | Pa×s | 454.85 | Calculated Property |
| η | 0.0002142 | Pa×s | 478.23 | Calculated Property |
| η | 0.0001337 | Pa×s | 501.61 | Calculated Property |
| η | 0.0000870 | Pa×s | 524.99 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [415.12; 552.33] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.72189e+01 | |||
| Coefficient B | -5.50601e+03 | |||
| Coefficient C | -8.99220e+01 | |||
| Temperature range, min. | 415.12 | |||
| Temperature range, max. | 552.33 | |||
| Pvap | 1.33 | kPa | 415.12 | Calculated Property |
| Pvap | 2.85 | kPa | 430.37 | Calculated Property |
| Pvap | 5.69 | kPa | 445.61 | Calculated Property |
| Pvap | 10.75 | kPa | 460.86 | Calculated Property |
| Pvap | 19.32 | kPa | 476.10 | Calculated Property |
| Pvap | 33.21 | kPa | 491.35 | Calculated Property |
| Pvap | 54.85 | kPa | 506.59 | Calculated Property |
| Pvap | 87.44 | kPa | 521.84 | Calculated Property |
| Pvap | 135.05 | kPa | 537.08 | Calculated Property |
| Pvap | 202.67 | kPa | 552.33 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Propanediol, 2-butyl-2-ethyl-.
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
- Partial molar volumes of organic solutes in water. XXV. Branched aliphatic diols at temperatures (298 to 573) K and pressures up to 30 MPa
- Partial Molar Volumes and Partial Molar Isentropic Compressions of Selected Branched Diols at Infinite Dilution in Water at Temperatures T = (278 to 318) K and Atmospheric Pressure
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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