- InChI
- InChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5H2,1-4H3/b7-6+
- InChI Key
- WRHRFVOAEDXVPC-VOTSOKGWSA-N
- Formula
- C8H14O
- SMILES
- CCC(C)=C(C)C(C)=O
- Molecular Weight1
- 126.20
- CAS
- 1635-02-5
- Other Names
-
- 3,4-Dimethyl-3-hexen-2-one
- 3,4-dimethylhex-3-en-2-one
- 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).
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -49.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -223.39 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.27 | kJ/mol | Joback Calculated Property |
| log10WS | -2.30 | Crippen Calculated Property | |
| logPoct/wat | 2.322 | Crippen Calculated Property | |
| McVol | 120.850 | ml/mol | McGowan Calculated Property |
| Pc | 2887.40 | kPa | Joback Calculated Property |
| Tboil | 440.23 | K | Joback Calculated Property |
| Tc | 631.40 | K | Joback Calculated Property |
| Tfus | 196.85 | K | Joback Calculated Property |
| Vc | 0.471 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [239.59; 306.46] | J/mol×K | [440.23; 631.40] | 
|
| Cp,gas | 239.59 | J/mol×K | 440.23 | Joback Calculated Property |
| Cp,gas | 252.19 | J/mol×K | 472.09 | Joback Calculated Property |
| Cp,gas | 264.18 | J/mol×K | 503.95 | Joback Calculated Property |
| Cp,gas | 275.57 | J/mol×K | 535.81 | Joback Calculated Property |
| Cp,gas | 286.40 | J/mol×K | 567.68 | Joback Calculated Property |
| Cp,gas | 296.69 | J/mol×K | 599.54 | Joback Calculated Property |
| Cp,gas | 306.46 | J/mol×K | 631.40 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 338.20 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [320.72; 500.96] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.25428e+01 | |||
| Coefficient B | -3.17939e+03 | |||
| Coefficient C | -6.12880e+01 | |||
| Temperature range, min. | 320.72 | |||
| Temperature range, max. | 500.96 | |||
| Pvap | 1.33 | kPa | 320.72 | Calculated Property |
| Pvap | 3.21 | kPa | 340.75 | Calculated Property |
| Pvap | 6.87 | kPa | 360.77 | Calculated Property |
| Pvap | 13.36 | kPa | 380.80 | Calculated Property |
| Pvap | 24.02 | kPa | 400.83 | Calculated Property |
| Pvap | 40.47 | kPa | 420.85 | Calculated Property |
| Pvap | 64.52 | kPa | 440.88 | Calculated Property |
| Pvap | 98.17 | kPa | 460.91 | Calculated Property |
| Pvap | 143.51 | kPa | 480.93 | Calculated Property |
| Pvap | 202.66 | kPa | 500.96 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexen-2-one, 3,4-dimethyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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