- InChI
- InChI=1S/C4H5Cl/c1-3-4(2)5/h1,4H,2H3
- InChI Key
- PZFBULOUMNPBFA-UHFFFAOYSA-N
- Formula
- C4H5Cl
- SMILES
- C#CC(C)Cl
- Molecular Weight1
- 88.54
- CAS
- 21020-24-6
- Other Names
-
- 3-Chloro-1-butyne
- 3-chlorobut-1-yne
- 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).
- 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 | 0.1570 | Relay (1.0) Calculated Property | |
| ΔfG° | 191.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 111.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 33.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.70 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.247 | Crippen Calculated Property | |
| McVol | 70.860 | ml/mol | McGowan Calculated Property |
| Pc | 4546.92 | kPa | Joback Calculated Property |
| Tboil | 336.63 | K | Relay (1.0) Calculated Property |
| Tc | 509.96 | K | Relay (1.0) Calculated Property |
| Tfus | 196.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.248 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [92.24; 176.82] | 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 | 2.42400e+01 | |||
| Coefficient B | 3.02620e-01 | |||
| Coefficient C | -2.13330e-04 | |||
| Coefficient D | 6.32900e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 92.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 107.40 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 120.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 132.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 142.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 150.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 158.59 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 165.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 171.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 176.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [254.32; 397.72] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.29558e+01 | |||
| Coefficient B | -2.76409e+03 | |||
| Coefficient C | -3.61290e+01 | |||
| Temperature range, min. | 254.32 | |||
| Temperature range, max. | 397.72 | |||
| Pvap | 1.33 | kPa | 254.32 | Calculated Property |
| Pvap | 3.16 | kPa | 270.25 | Calculated Property |
| Pvap | 6.70 | kPa | 286.19 | Calculated Property |
| Pvap | 12.99 | kPa | 302.12 | Calculated Property |
| Pvap | 23.37 | kPa | 318.05 | Calculated Property |
| Pvap | 39.48 | kPa | 333.99 | Calculated Property |
| Pvap | 63.25 | kPa | 349.92 | Calculated Property |
| Pvap | 96.81 | kPa | 365.85 | Calculated Property |
| Pvap | 142.48 | kPa | 381.79 | Calculated Property |
| Pvap | 202.67 | kPa | 397.72 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butyne, 3-chloro-.
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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