- InChI
- InChI=1S/C7H7I/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
- InChI Key
- XJTQJERLRPWUGL-UHFFFAOYSA-N
- Formula
- C7H7I
- SMILES
- ICc1ccccc1
- Molecular Weight1
- 218.03
- CAS
- 620-05-3
- Other Names
-
- (Iodomethyl)benzene
- Benzyl iodide
- Fraissite
- Iodophenylmethane
- Toluene, «alpha»-iodo-
- UN 2653
- «alpha»-Iodotoluene
- 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).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3032 | Relay (1.0) Calculated Property | |
| ΔfG° | 178.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 127.30 ± 1.30 | kJ/mol | NIST |
| ΔfH°liquid | 53.00 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 12.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [50.60; 57.70] | kJ/mol |
|
| ΔvapH° | 57.40 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 57.70 | kJ/mol | NIST |
| ΔvapH° | 50.60 ± 1.40 | kJ/mol | NIST |
| IE | [8.73; 8.91] | eV |
|
| IE | 8.73 ± 0.02 | eV | NIST |
| IE | 8.80 | eV | NIST |
| IE | 8.91 | eV | NIST |
| log10WS | -2.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.622 | Crippen Calculated Property | |
| McVol | 111.550 | ml/mol | McGowan Calculated Property |
| Pc | 4000.70 | kPa | Joback Calculated Property |
| Inp | 1174.00 | NIST | |
| Tboil | 495.95 | K | Relay (1.0) Calculated Property |
| Tc | 748.52 | K | Relay (1.0) Calculated Property |
| Tfus | [297.60; 299.45] | K |
|
| Tfus | 297.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 297.60 | K | NIST |
| Tfus | 299.45 ± 0.50 | K | NIST |
| Vc | 0.387 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [13.20; 13.20] | kJ/mol | [299.50; 299.50] |
|
| ΔfusH | 13.20 | kJ/mol | 299.50 | NIST |
| ΔfusH | 13.20 | kJ/mol | 299.50 | NIST |
| ΔvapH | 46.80 | kJ/mol | 380.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [366.00; 366.20] | K | [1.30; 1.30] |
|
| Tboilr | 366.20 | K | 1.30 | NIST |
| Tboilr | 366.00 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [113.80; 271.11] | 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 | -2.56890e+01 | |||
| Coefficient B | 6.28900e-01 | |||
| Coefficient C | -4.69600e-04 | |||
| Coefficient D | 1.37500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 113.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 144.12 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 170.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 192.51 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 211.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 227.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 241.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 252.53 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 262.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 271.11 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018668; 0.0002787] | Pa×s | [298.23; 512.06] |
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 | -1.08383e+01 | |||
| Coefficient B | 1.35840e+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. | 298.23 | |||
| Temperature range, max. | 512.06 | |||
| η | 0.0018668 | Pa×s | 298.23 | Calculated Property |
| η | 0.0013340 | Pa×s | 321.99 | Calculated Property |
| η | 0.0009983 | Pa×s | 345.75 | Calculated Property |
| η | 0.0007754 | Pa×s | 369.51 | Calculated Property |
| η | 0.0006210 | Pa×s | 393.27 | Calculated Property |
| η | 0.0005101 | Pa×s | 417.02 | Calculated Property |
| η | 0.0004279 | Pa×s | 440.78 | Calculated Property |
| η | 0.0003655 | Pa×s | 464.54 | Calculated Property |
| η | 0.0003171 | Pa×s | 488.30 | Calculated Property |
| η | 0.0002787 | Pa×s | 512.06 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [354.99; 519.29] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38427e+01 | |||
| Coefficient B | -3.78202e+03 | |||
| Coefficient C | -7.59750e+01 | |||
| Temperature range, min. | 354.99 | |||
| Temperature range, max. | 519.29 | |||
| Pvap | 1.33 | kPa | 354.99 | Calculated Property |
| Pvap | 3.07 | kPa | 373.25 | Calculated Property |
| Pvap | 6.40 | kPa | 391.50 | Calculated Property |
| Pvap | 12.33 | kPa | 409.76 | Calculated Property |
| Pvap | 22.19 | kPa | 428.01 | Calculated Property |
| Pvap | 37.68 | kPa | 446.27 | Calculated Property |
| Pvap | 60.88 | kPa | 464.52 | Calculated Property |
| Pvap | 94.23 | kPa | 482.78 | Calculated Property |
| Pvap | 140.48 | kPa | 501.03 | Calculated Property |
| Pvap | 202.64 | kPa | 519.29 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, (iodomethyl)-.
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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