- InChI
- InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2/i1D2,2D,3D,4D,5D,6D
- InChI Key
- SLRMQYXOBQWXCR-QMUWOJKRSA-N
- Formula
- C7D7
- SMILES
- [CH2]c1ccccc1
- Molecular Weight1
- 98.17
- CAS
- 2154-55-4
- 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).
- 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 | 0.3076 | Relay (1.0) Calculated Property | |
| ΔfG° | 172.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 166.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.24 ± 0.00 | eV | NIST |
| log10WS | -1.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.869 | Crippen Calculated Property | |
| McVol | 83.580 | ml/mol | McGowan Calculated Property |
| Pc | 4356.87 | kPa | Joback Calculated Property |
| Tboil | 399.09 | K | Relay (1.0) Calculated Property |
| Tc | 598.97 | K | Relay (1.0) Calculated Property |
| Tfus | 178.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.300 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [91.21; 245.81] | 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 | -5.77890e+01 | |||
| Coefficient B | 6.93000e-01 | |||
| Coefficient C | -5.95600e-04 | |||
| Coefficient D | 2.06200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 91.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 121.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 147.81 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 169.38 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 187.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 202.35 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 215.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 226.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 236.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 245.81 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010170; 0.0002844] | Pa×s | [211.44; 415.35] |
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 | -9.48668e+00 | |||
| Coefficient B | 5.48850e+02 | |||
| 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. | 211.44 | |||
| Temperature range, max. | 415.35 | |||
| η | 0.0010170 | Pa×s | 211.44 | Calculated Property |
| η | 0.0007911 | Pa×s | 234.10 | Calculated Property |
| η | 0.0006432 | Pa×s | 256.75 | Calculated Property |
| η | 0.0005409 | Pa×s | 279.41 | Calculated Property |
| η | 0.0004668 | Pa×s | 302.07 | Calculated Property |
| η | 0.0004112 | Pa×s | 324.72 | Calculated Property |
| η | 0.0003683 | Pa×s | 347.38 | Calculated Property |
| η | 0.0003343 | Pa×s | 370.04 | Calculated Property |
| η | 0.0003069 | Pa×s | 392.69 | Calculated Property |
| η | 0.0002844 | Pa×s | 415.35 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzyl-d7 radical.
Sources
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