- InChI
- InChI=1S/C5H7Cl/c1-4(2)5(3)6/h1,3H2,2H3
- InChI Key
- PKVRTDNAPQGMGP-UHFFFAOYSA-N
- Formula
- C5H7Cl
- SMILES
- C=C(C)C(=C)Cl
- Molecular Weight1
- 102.56
- CAS
- 1809-02-5
- Other Names
-
- 2-chloro-3-methyl-1,3-butadiene
- 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).
- Inp : Non-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 | 0.2413 | Relay (1.0) Calculated Property | |
| ΔfG° | 137.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 39.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 31.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.315 | Crippen Calculated Property | |
| McVol | 84.950 | ml/mol | McGowan Calculated Property |
| Pc | 3713.49 | kPa | Joback Calculated Property |
| Inp | [683.00; 683.00] |
|
|
| Inp | 683.00 | NIST | |
| Inp | 683.00 | NIST | |
| Tboil | 360.12 | K | Relay (1.0) Calculated Property |
| Tc | 565.61 | K | Relay (1.0) Calculated Property |
| Tfus | 207.19 | K | Relay (1.0) Calculated Property |
| Vc | 0.329 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [105.64; 227.99] | 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 | 5.87000e+00 | |||
| Coefficient B | 4.45420e-01 | |||
| Coefficient C | -3.19000e-04 | |||
| Coefficient D | 9.57000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 105.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 127.76 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 147.04 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 163.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 178.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 190.89 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 201.85 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 211.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 220.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 227.99 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [264.92; 399.92] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.35725e+01 | |||
| Coefficient B | -2.94898e+03 | |||
| Coefficient C | -4.29400e+01 | |||
| Temperature range, min. | 264.92 | |||
| Temperature range, max. | 399.92 | |||
| Pvap | 1.33 | kPa | 264.92 | Calculated Property |
| Pvap | 3.09 | kPa | 279.92 | Calculated Property |
| Pvap | 6.48 | kPa | 294.92 | Calculated Property |
| Pvap | 12.51 | kPa | 309.92 | Calculated Property |
| Pvap | 22.52 | kPa | 324.92 | Calculated Property |
| Pvap | 38.19 | kPa | 339.92 | Calculated Property |
| Pvap | 61.56 | kPa | 354.92 | Calculated Property |
| Pvap | 94.98 | kPa | 369.92 | Calculated Property |
| Pvap | 141.06 | kPa | 384.92 | Calculated Property |
| Pvap | 202.66 | kPa | 399.92 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Butadiene, 2-chloro-3-methyl-.
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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