- InChI
- InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
- InChI Key
- CEBKHWWANWSNTI-UHFFFAOYSA-N
- Formula
- C5H8O
- SMILES
- C#CC(C)(C)O
- Molecular Weight1
- 84.12
- CAS
- 115-19-5
- Other Names
-
- 1,1-Dimethyl-2-propynol
- 1,1-Dimethylpropargyl alcohol
- 1,1-Dimethylpropynol
- 1-Butyn-3-ol, 3-methyl-
- 2-Hydroxy-2-methyl-3-butyne
- 2-Methyl-2-butynol
- 2-Methyl-3-butyn-2-ol
- 2-Methylbutyn-3-ol-2
- 2-methylbut-3-yn-2-ol
- 3-Hydroxy-3-methyl-1-butyne
- 3-Methyl-1-butyn-3-ol
- 3-Methyl-butin-(1)-ol-(3)
- 3-Methylbutynol
- Carbavane
- Dimethylacetylenecarbinol
- Dimethylacetylenylcarbinol
- Dimethylethynylcarbinol
- Dimethylethynylmethanol
- Ethynyldimethylcarbinol
- NSC 523
- «alpha»,«alpha»-Dimethylpropargyl alcohol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- 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 | 0.4573 | Relay (1.0) Calculated Property | |
| ΔfG° | 80.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -45.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.18 | eV | NIST |
| logPoct/wat | 0.390 | Crippen Calculated Property | |
| McVol | 78.580 | ml/mol | McGowan Calculated Property |
| Pc | 4829.24 | kPa | Joback Calculated Property |
| Inp | [538.00; 544.00] |
|
|
| Inp | 544.00 | NIST | |
| Inp | 538.00 | NIST | |
| Inp | 544.00 | NIST | |
| Ip | [1230.00; 1230.00] |
|
|
| Ip | 1230.00 | NIST | |
| Ip | 1230.00 | NIST | |
| Tboil | [377.00; 377.20] | K |
|
| Tboil | 377.00 | K | NIST |
| Tboil | 377.20 | K | NIST |
| Tboil | 377.15 ± 0.50 | K | NIST |
| Tc | 547.43 | K | Relay (1.0) Calculated Property |
| Tfus | [275.15; 276.16] | K |
|
| Tfus | 276.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 276.16 ± 0.20 | K | NIST |
| Tfus | 275.15 ± 1.50 | K | NIST |
| Vc | 0.283 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [41.00; 49.50] | kJ/mol | [337.00; 355.00] |
|
| ΔvapH | 43.90 | kJ/mol | 337.00 | NIST |
| ΔvapH | 49.50 | kJ/mol | 337.00 | NIST |
| ΔvapH | 41.00 | kJ/mol | 355.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [111.41; 239.74] | 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 | -7.06000e+00 | |||
| Coefficient B | 5.44740e-01 | |||
| Coefficient C | -4.46330e-04 | |||
| Coefficient D | 1.48390e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 111.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 136.37 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 157.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 175.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 190.50 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 203.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 213.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 223.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 231.80 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 239.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.29; 200.41] | kPa | [288.15; 397.15] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.65055e+01 | |||
| Coefficient B | -3.93518e+03 | |||
| Coefficient C | -4.59560e+01 | |||
| Temperature range, min. | 288.15 | |||
| Temperature range, max. | 397.15 | |||
| Pvap | 1.29 | kPa | 288.15 | Calculated Property |
| Pvap | 2.80 | kPa | 300.26 | Calculated Property |
| Pvap | 5.67 | kPa | 312.37 | Calculated Property |
| Pvap | 10.77 | kPa | 324.48 | Calculated Property |
| Pvap | 19.41 | kPa | 336.59 | Calculated Property |
| Pvap | 33.36 | kPa | 348.71 | Calculated Property |
| Pvap | 55.00 | kPa | 360.82 | Calculated Property |
| Pvap | 87.38 | kPa | 372.93 | Calculated Property |
| Pvap | 134.31 | kPa | 385.04 | Calculated Property |
| Pvap | 200.41 | kPa | 397.15 | Calculated Property |
| Pvap | [1.70; 107.30] | kPa | [294.80; 379.30] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.35145e+01 | |||
| Coefficient B | -2.34062e+03 | |||
| Coefficient C | -1.14493e+02 | |||
| Reference | Conner, Elving, et al., 1950 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 294.80 | |||
| Temperature range, max. | 379.30 | |||
| Pvap | 1.70 | kPa | 294.80 | Calculated Property |
| Pvap | 3.24 | kPa | 304.19 | Calculated Property |
| Pvap | 5.80 | kPa | 313.58 | Calculated Property |
| Pvap | 9.85 | kPa | 322.97 | Calculated Property |
| Pvap | 15.97 | kPa | 332.36 | Calculated Property |
| Pvap | 24.90 | kPa | 341.74 | Calculated Property |
| Pvap | 37.47 | kPa | 351.13 | Calculated Property |
| Pvap | 54.65 | kPa | 360.52 | Calculated Property |
| Pvap | 77.53 | kPa | 369.91 | Calculated Property |
| Pvap | 107.30 | kPa | 379.30 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Butyn-2-ol, 2-methyl-.
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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