- InChI
- InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
- InChI Key
- VLCPISYURGTGLP-UHFFFAOYSA-N
- Formula
- C7H7I
- SMILES
- Cc1cccc(I)c1
- Molecular Weight1
- 218.03
- CAS
- 625-95-6
- Other Names
-
- 1-iodo-3-methylbenzene
- 3-iodotoluene
- m-Methyliodobenzene
- m-iodotoluene
- toluene, m-iodo-
- 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).
- ΔfH°liquid : Liquid phase 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).
- Inp : Non-polar retention indices.
- I : 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 | 0.2868 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3834.20 ± 4.20 | kJ/mol | NIST |
| ΔfG° | 168.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 133.00 ± 5.90 | kJ/mol | NIST |
| ΔfH°liquid | 79.10 ± 4.20 | kJ/mol | NIST |
| ΔfusH° | 11.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.40 ± 4.20 | kJ/mol | NIST |
| IE | [8.60; 8.61] | eV |
|
| IE | 8.60 ± 0.10 | eV | NIST |
| IE | 8.61 ± 0.03 | eV | NIST |
| log10WS | -3.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.600 | Crippen Calculated Property | |
| McVol | 111.550 | ml/mol | McGowan Calculated Property |
| Pc | 3925.85 | kPa | Joback Calculated Property |
| Inp | [1121.80; 1148.00] |
|
|
| Inp | 1121.80 | NIST | |
| Inp | 1148.00 | NIST | |
| Inp | 1143.00 | NIST | |
| Inp | 1148.00 | NIST | |
| Inp | 1148.00 | NIST | |
| Inp | 1148.00 | NIST | |
| Inp | 1121.80 | NIST | |
| I | 1674.00 | NIST | |
| Tboil | 486.20 | K | NIST |
| Tc | 736.80 | K | Relay (1.0) Calculated Property |
| Tfus | 236.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.394 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 354.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [116.35; 268.07] | 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 | -1.13900e+01 | |||
| Coefficient B | 5.69420e-01 | |||
| Coefficient C | -4.02560e-04 | |||
| Coefficient D | 1.12600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 116.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 144.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 169.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 190.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 208.85 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 224.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 237.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 249.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 259.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 268.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0029563; 0.0002709] | Pa×s | [265.65; 516.55] |
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 | -1.07443e+01 | |||
| Coefficient B | 1.30714e+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. | 265.65 | |||
| Temperature range, max. | 516.55 | |||
| η | 0.0029563 | Pa×s | 265.65 | Calculated Property |
| η | 0.0018527 | Pa×s | 293.53 | Calculated Property |
| η | 0.0012591 | Pa×s | 321.41 | Calculated Property |
| η | 0.0009101 | Pa×s | 349.28 | Calculated Property |
| η | 0.0006901 | Pa×s | 377.16 | Calculated Property |
| η | 0.0005437 | Pa×s | 405.04 | Calculated Property |
| η | 0.0004417 | Pa×s | 432.92 | Calculated Property |
| η | 0.0003679 | Pa×s | 460.80 | Calculated Property |
| η | 0.0003130 | Pa×s | 488.67 | Calculated Property |
| η | 0.0002709 | Pa×s | 516.55 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [355.92; 519.23] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.39134e+01 | |||
| Coefficient B | -3.81005e+03 | |||
| Coefficient C | -7.63000e+01 | |||
| Temperature range, min. | 355.92 | |||
| Temperature range, max. | 519.23 | |||
| Pvap | 1.33 | kPa | 355.92 | Calculated Property |
| Pvap | 3.06 | kPa | 374.07 | Calculated Property |
| Pvap | 6.38 | kPa | 392.21 | Calculated Property |
| Pvap | 12.28 | kPa | 410.36 | Calculated Property |
| Pvap | 22.10 | kPa | 428.50 | Calculated Property |
| Pvap | 37.55 | kPa | 446.65 | Calculated Property |
| Pvap | 60.71 | kPa | 464.79 | Calculated Property |
| Pvap | 94.05 | kPa | 482.94 | Calculated Property |
| Pvap | 140.33 | kPa | 501.08 | Calculated Property |
| Pvap | 202.65 | kPa | 519.23 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-iodo-3-methyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermochemistry of Halogen-Substituted Methylbenzenes
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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