- InChI
- InChI=1S/C6H14O2/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3
- InChI Key
- QXKKYNIWAYERHT-UHFFFAOYSA-N
- Formula
- C6H14O2
- SMILES
- CC(O)C(C)(C)CO
- Molecular Weight1
- 118.17
- CAS
- 76-35-7
- Other Names
-
- 1,3-Butanediol, 2,2-dimethyl-
- 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 | 0.6471 | Relay (1.0) Calculated Property | |
| ΔfG° | -273.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -499.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.19 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.386 | Crippen Calculated Property | |
| McVol | 107.140 | ml/mol | McGowan Calculated Property |
| Pc | 3990.60 | kPa | Joback Calculated Property |
| Tboil | 477.59 | K | Relay (1.0) Calculated Property |
| Tc | 674.17 | K | Relay (1.0) Calculated Property |
| Tfus | 330.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.377 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.99; 368.22] | 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 | -1.81390e+01 | |||
| Coefficient B | 7.73560e-01 | |||
| Coefficient C | -5.38400e-04 | |||
| Coefficient D | 1.51200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.84 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 258.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 283.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 305.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 324.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 341.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 355.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 368.22 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.3110979; 0.0001443] | Pa×s | [266.44; 480.31] |
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 | -1.84058e+01 | |||
| Coefficient B | 4.59294e+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. | 266.44 | |||
| Temperature range, max. | 480.31 | |||
| η | 0.3110979 | Pa×s | 266.44 | Calculated Property |
| η | 0.0758359 | Pa×s | 290.20 | Calculated Property |
| η | 0.0228901 | Pa×s | 313.97 | Calculated Property |
| η | 0.0081777 | Pa×s | 337.73 | Calculated Property |
| η | 0.0033449 | Pa×s | 361.49 | Calculated Property |
| η | 0.0015277 | Pa×s | 385.26 | Calculated Property |
| η | 0.0007642 | Pa×s | 409.02 | Calculated Property |
| η | 0.0004125 | Pa×s | 432.78 | Calculated Property |
| η | 0.0002374 | Pa×s | 456.54 | Calculated Property |
| η | 0.0001443 | Pa×s | 480.31 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [367.44; 526.25] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46146e+01 | |||
| Coefficient B | -4.21339e+03 | |||
| Coefficient C | -7.33530e+01 | |||
| Temperature range, min. | 367.44 | |||
| Temperature range, max. | 526.25 | |||
| Pvap | 1.33 | kPa | 367.44 | Calculated Property |
| Pvap | 3.00 | kPa | 385.09 | Calculated Property |
| Pvap | 6.19 | kPa | 402.73 | Calculated Property |
| Pvap | 11.86 | kPa | 420.38 | Calculated Property |
| Pvap | 21.34 | kPa | 438.02 | Calculated Property |
| Pvap | 36.37 | kPa | 455.67 | Calculated Property |
| Pvap | 59.15 | kPa | 473.31 | Calculated Property |
| Pvap | 92.32 | kPa | 490.96 | Calculated Property |
| Pvap | 138.97 | kPa | 508.60 | Calculated Property |
| Pvap | 202.64 | kPa | 526.25 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,2-Dimethyl-1,3-butanediol.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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