- InChI
- InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3
- InChI Key
- NEEDEQSZOUAJMU-UHFFFAOYSA-N
- Formula
- C4H6O
- SMILES
- CC#CCO
- Molecular Weight1
- 70.09
- CAS
- 764-01-2
- Other Names
-
- 2-Butyne-1-ol
- 2-Butynol
- 2-Butynyl alcohol
- But-2-yn-1-ol
- CH3C«equiv»CCH2OH
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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.
- 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 | 0.4720 | Relay (1.0) Calculated Property | |
| ΔfH°gas | 1.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.78 | eV | NIST |
| logPoct/wat | 0.002 | Crippen Calculated Property | |
| McVol | 64.490 | ml/mol | McGowan Calculated Property |
| Pc | 5486.97 | kPa | Joback Calculated Property |
| Inp | [695.00; 695.00] |
|
|
| Inp | 695.00 | NIST | |
| Inp | 695.00 | NIST | |
| Tboil | [414.00; 415.70] | K |
|
| Tboil | 415.70 | K | NIST |
| Tboil | 415.00 | K | NIST |
| Tboil | 414.00 ± 2.00 | K | NIST |
| Tc | 632.59 | K | Relay (1.0) Calculated Property |
| Tfus | 270.95 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.220 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [325.70; 362.00] | K | [1.90; 13.30] |
|
| Tboilr | 325.70 | K | 1.90 | NIST |
| Tboilr | 362.00 | K | 13.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [85.94; 183.24] | 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 | 2.21010e+01 | |||
| Coefficient B | 2.68020e-01 | |||
| Coefficient C | -1.32060e-04 | |||
| Coefficient D | 2.51800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 85.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 101.51 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 115.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 128.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 140.28 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 150.82 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 160.31 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 168.83 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 176.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 183.24 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.30; 203.40] | kPa | [319.15; 438.15] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.64585e+01 | |||
| Coefficient B | -4.25045e+03 | |||
| Coefficient C | -5.67150e+01 | |||
| Temperature range, min. | 319.15 | |||
| Temperature range, max. | 438.15 | |||
| Pvap | 1.30 | kPa | 319.15 | Calculated Property |
| Pvap | 2.83 | kPa | 332.37 | Calculated Property |
| Pvap | 5.73 | kPa | 345.59 | Calculated Property |
| Pvap | 10.90 | kPa | 358.82 | Calculated Property |
| Pvap | 19.67 | kPa | 372.04 | Calculated Property |
| Pvap | 33.83 | kPa | 385.26 | Calculated Property |
| Pvap | 55.81 | kPa | 398.48 | Calculated Property |
| Pvap | 88.68 | kPa | 411.71 | Calculated Property |
| Pvap | 136.33 | kPa | 424.93 | Calculated Property |
| Pvap | 203.40 | kPa | 438.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butyn-1-ol.
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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