- InChI
- InChI=1S/C11H16/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
- InChI Key
- CJGXJKVMUHXVHL-UHFFFAOYSA-N
- Formula
- C11H16
- SMILES
- CC(C)(C)Cc1ccccc1
- Molecular Weight1
- 148.24
- CAS
- 1007-26-7
- Other Names
-
- (2,2-dimethylpropyl)benzene
- 2,2-Dimethyl-1-phenylpropane
- 2,2-dimethylpropylbenzene
- benzene, neopentyl-
- neopentylbenzene
- t-Pentylbenzene
- ω : Acentric Factor.
- 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).
- 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 | 0.3609 | Relay (1.0) Calculated Property | |
| ΔfG° | 156.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -49.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.38 | kJ/mol | Thermodynamic properties of neopentylbenzene over the range from T approaching (0 to 350) K |
| ΔvapH° | 51.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.41; 8.80] | eV |
|
| IE | 8.41 ± 0.04 | eV | NIST |
| IE | 8.60 | eV | NIST |
| IE | 8.70 | eV | NIST |
| IE | 8.80 | eV | NIST |
| IE | 8.77 | eV | NIST |
| log10WS | [-4.15; -4.15] |
|
|
| log10WS | -4.15 | Aq. Solubility Prediction | |
| log10WS | -4.15 | Estimated Solubility | |
| logPoct/wat | 3.275 | Crippen Calculated Property | |
| McVol | 142.090 | ml/mol | McGowan Calculated Property |
| Pc | 2701.41 | kPa | Joback Calculated Property |
| Inp | [1040.69; 1068.02] |
|
|
| Inp | 1048.00 | NIST | |
| Inp | 1040.69 | NIST | |
| Inp | 1049.08 | NIST | |
| Inp | 1052.19 | NIST | |
| Inp | 1060.23 | NIST | |
| Inp | 1064.88 | NIST | |
| Inp | 1068.02 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | 1058.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | 1040.69 | NIST | |
| Inp | 1068.02 | NIST | |
| Inp | 1058.00 | NIST | |
| Tboil | [457.50; 459.00] | K |
|
| Tboil | 458.70 | K | NIST |
| Tboil | 457.50 ± 0.50 | K | NIST |
| Tboil | 459.00 ± 4.00 | K | NIST |
| Tc | 666.36 | K | Relay (1.0) Calculated Property |
| Tfus | 246.69 | K | Relay (1.0) Calculated Property |
| Vc | 0.520 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [180.12; 469.77] | 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 | -6.54890e+01 | |||
| Coefficient B | 1.09576e+00 | |||
| Coefficient C | -7.77600e-04 | |||
| Coefficient D | 2.17100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 180.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 281.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 322.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 357.37 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 387.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 412.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 434.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 453.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 469.77 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0056791; 0.0002040] | Pa×s | [242.57; 483.21] |
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 | -1.18501e+01 | |||
| Coefficient B | 1.62016e+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. | 242.57 | |||
| Temperature range, max. | 483.21 | |||
| η | 0.0056791 | Pa×s | 242.57 | Calculated Property |
| η | 0.0029261 | Pa×s | 269.31 | Calculated Property |
| η | 0.0016994 | Pa×s | 296.05 | Calculated Property |
| η | 0.0010800 | Pa×s | 322.78 | Calculated Property |
| η | 0.0007356 | Pa×s | 349.52 | Calculated Property |
| η | 0.0005292 | Pa×s | 376.26 | Calculated Property |
| η | 0.0003977 | Pa×s | 403.00 | Calculated Property |
| η | 0.0003097 | Pa×s | 429.74 | Calculated Property |
| η | 0.0002483 | Pa×s | 456.48 | Calculated Property |
| η | 0.0002040 | Pa×s | 483.21 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, (2,2-dimethylpropyl)-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Thermodynamic properties of neopentylbenzene over the range from T approaching (0 to 350) K
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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