- InChI
- InChI=1S/C12H16/c1-8(2)12-10(4)6-9(3)7-11(12)5/h6-7H,1H2,2-5H3
- InChI Key
- KNMWUHBKZHDEOQ-UHFFFAOYSA-N
- Formula
- C12H16
- SMILES
- C=C(C)c1c(C)cc(C)cc1C
- Molecular Weight1
- 160.26
- 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).
- 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 | 0.4583 | Relay (1.0) Calculated Property | |
| ΔfG° | 212.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 57.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.645 | Crippen Calculated Property | |
| McVol | 151.880 | ml/mol | McGowan Calculated Property |
| Pc | 2410.00 | kPa | Joback Calculated Property |
| Inp | 1311.00 | NIST | |
| Tboil | 484.30 ± 0.20 | K | NIST |
| Tc | 702.64 | K | Relay (1.0) Calculated Property |
| Tfus | 241.55 ± 0.20 | K | NIST |
| Vc | 0.562 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [200.79; 481.99] | 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 | -1.71000e+00 | |||
| Coefficient B | 8.66380e-01 | |||
| Coefficient C | -4.84280e-04 | |||
| Coefficient D | 1.01600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 200.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 291.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 330.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 364.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 394.36 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 420.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 444.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 464.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 481.99 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to BENZENE, 1,3,5-TRIMETHYL-2-(1-METHYLETHENYL)-.
Sources
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