- InChI
- InChI=1S/C12H18/c1-3-8-11(4-2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
- InChI Key
- SLVCCWGFGQVDMN-UHFFFAOYSA-N
- Formula
- C12H18
- SMILES
- CCCC(CC)c1ccccc1
- Molecular Weight1
- 162.27
- CAS
- 4468-42-2
- Other Names
-
- (1-Ethylbutyl)benzene
- (3-Hexyl)benzene
- 3-Phenylhexane
- Hexane, 3-phenyl-
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Ip : 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 | 0.4019 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -6757.00 | kJ/mol | NIST |
| ΔfG° | 160.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -43.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.54 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.980 | Crippen Calculated Property | |
| McVol | 156.180 | ml/mol | McGowan Calculated Property |
| Pc | 2424.27 | kPa | Joback Calculated Property |
| Ip | [1352.00; 1352.40] |
|
|
| Ip | 1352.40 | NIST | |
| Ip | 1352.00 | NIST | |
| Ip | 1352.00 | NIST | |
| Ip | 1352.40 | NIST | |
| Tboil | [474.90; 483.00] | K |
|
| Tboil | 481.40 ± 0.20 | K | NIST |
| Tboil | 474.90 ± 4.00 | K | NIST |
| Tboil | 483.00 ± 2.00 | K | NIST |
| Tboil | 481.40 ± 0.20 | K | NIST |
| Tc | 691.90 | K | Relay (1.0) Calculated Property |
| Tfus | [217.75; 217.78] | K |
|
| Tfus | 217.75 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 217.78 ± 0.20 | K | NIST |
| Tfus | 217.78 ± 0.20 | K | NIST |
| Vc | 0.567 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [202.48; 520.43] | 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 | -4.36070e+01 | |||
| Coefficient B | 1.07084e+00 | |||
| Coefficient C | -6.63400e-04 | |||
| Coefficient D | 1.56600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 202.48 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 259.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 309.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 353.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 392.17 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 425.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 455.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 480.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 501.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 520.43 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0098781; 0.0002051] | Pa×s | [217.77; 492.94] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.15587e+01 | |||
| Coefficient B | 1.51160e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 217.77 | |||
| Temperature range, max. | 492.94 | |||
| η | 0.0098781 | Pa×s | 217.77 | Calculated Property |
| η | 0.0042029 | Pa×s | 248.34 | Calculated Property |
| η | 0.0021567 | Pa×s | 278.92 | Calculated Property |
| η | 0.0012626 | Pa×s | 309.49 | Calculated Property |
| η | 0.0008139 | Pa×s | 340.07 | Calculated Property |
| η | 0.0005641 | Pa×s | 370.64 | Calculated Property |
| η | 0.0004134 | Pa×s | 401.22 | Calculated Property |
| η | 0.0003166 | Pa×s | 431.79 | Calculated Property |
| η | 0.0002512 | Pa×s | 462.36 | Calculated Property |
| η | 0.0002051 | Pa×s | 492.94 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [360.22; 512.06] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47422e+01 | |||
| Coefficient B | -4.12002e+03 | |||
| Coefficient C | -7.51880e+01 | |||
| Temperature range, min. | 360.22 | |||
| Temperature range, max. | 512.06 | |||
| Pvap | 1.33 | kPa | 360.22 | Calculated Property |
| Pvap | 2.99 | kPa | 377.09 | Calculated Property |
| Pvap | 6.16 | kPa | 393.96 | Calculated Property |
| Pvap | 11.79 | kPa | 410.83 | Calculated Property |
| Pvap | 21.22 | kPa | 427.70 | Calculated Property |
| Pvap | 36.18 | kPa | 444.58 | Calculated Property |
| Pvap | 58.89 | kPa | 461.45 | Calculated Property |
| Pvap | 92.03 | kPa | 478.32 | Calculated Property |
| Pvap | 138.74 | kPa | 495.19 | Calculated Property |
| Pvap | 202.64 | kPa | 512.06 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, (1-ethylbutyl)-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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