- InChI
- InChI=1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3
- InChI Key
- RENYIDZOAFFNHC-UHFFFAOYSA-N
- Formula
- C9H8
- SMILES
- C#Cc1cccc(C)c1
- Molecular Weight1
- 116.16
- CAS
- 766-82-5
- Other Names
-
- Benzene,1-ethynyl-3-methyl-
- 3-Methylethynylbenzene
- 1-Ethynyl-3-methylbenzene
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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.
- I : 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 | 0.3001 | Relay (1.0) Calculated Property | |
| PAff | 843.00 | kJ/mol | NIST |
| BasG | 810.60 | kJ/mol | NIST |
| ΔfG° | 350.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 281.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 ± 0.02 | eV | NIST |
| log10WS | -2.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.976 | Crippen Calculated Property | |
| McVol | 105.310 | ml/mol | McGowan Calculated Property |
| Pc | 3819.82 | kPa | Joback Calculated Property |
| Inp | 1011.00 | NIST | |
| I | [1450.90; 1450.90] |
|
|
| I | 1450.90 | NIST | |
| I | 1450.90 | NIST | |
| Tboil | 438.10 | K | Relay (1.0) Calculated Property |
| Tc | 665.27 | K | Relay (1.0) Calculated Property |
| Tfus | 216.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.372 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.52; 304.40] | 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 | -1.11200e+01 | |||
| Coefficient B | 6.26520e-01 | |||
| Coefficient C | -4.25890e-04 | |||
| Coefficient D | 1.14890e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 162.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 190.14 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 214.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 235.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 253.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 269.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 282.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 294.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 304.40 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methylphenylacetylene.
Sources
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