- InChI
- InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
- InChI Key
- MFUVCHZWGSJKEQ-UHFFFAOYSA-N
- Formula
- C7H3Cl2NO
- SMILES
- O=C=Nc1ccc(Cl)c(Cl)c1
- Molecular Weight1
- 188.01
- CAS
- 102-36-3
- Other Names
-
- 3,4-Dichlorfenylisokyanat
- 3,4-Dichlorophenyl isocyanate
- 3,4-Dichlorphenyl isocyanate
- Isocyanic acid, 3,4-dichlorophenyl ester
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -3105.00 ± 4.20 | kJ/mol | NIST |
| ΔfH°gas | -11.11 | kJ/mol | Joback Calculated Property |
| ΔfH°solid | -119.00 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 53.08 | kJ/mol | Joback Calculated Property |
| log10WS | -7.32 | Crippen Calculated Property | |
| logPoct/wat | 2.961 | Crippen Calculated Property | |
| McVol | 117.460 | ml/mol | McGowan Calculated Property |
| Pc | 3960.52 | kPa | Joback Calculated Property |
| Tboil | 537.73 | K | Joback Calculated Property |
| Tc | 775.74 | K | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 47.40 | kJ/mol | 423.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [368.04; 571.68] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.30481e+01 | |||
| Coefficient B | -4.00166e+03 | |||
| Coefficient C | -5.44450e+01 | |||
| Temperature range, min. | 368.04 | |||
| Temperature range, max. | 571.68 | |||
| Pvap | 1.33 | kPa | 368.04 | Calculated Property |
| Pvap | 3.15 | kPa | 390.67 | Calculated Property |
| Pvap | 6.66 | kPa | 413.29 | Calculated Property |
| Pvap | 12.91 | kPa | 435.92 | Calculated Property |
| Pvap | 23.23 | kPa | 458.55 | Calculated Property |
| Pvap | 39.28 | kPa | 481.17 | Calculated Property |
| Pvap | 62.98 | kPa | 503.80 | Calculated Property |
| Pvap | 96.52 | kPa | 526.43 | Calculated Property |
| Pvap | 142.25 | kPa | 549.05 | Calculated Property |
| Pvap | 202.65 | kPa | 571.68 | Calculated Property |
| Pvap | [0.07; 247.42] | kPa | [316.15; 526.95] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 5.79002e+02 | |||
| Coefficient B | -2.85987e+04 | |||
| Coefficient C | -8.69236e+01 | |||
| Coefficient D | 9.19808e-05 | |||
| Temperature range, min. | 316.15 | |||
| Temperature range, max. | 526.95 | |||
| Pvap | 0.07 | kPa | 316.15 | Calculated Property |
| Pvap | 0.31 | kPa | 339.57 | Calculated Property |
| Pvap | 0.98 | kPa | 362.99 | Calculated Property |
| Pvap | 2.53 | kPa | 386.42 | Calculated Property |
| Pvap | 5.81 | kPa | 409.84 | Calculated Property |
| Pvap | 12.39 | kPa | 433.26 | Calculated Property |
| Pvap | 25.62 | kPa | 456.68 | Calculated Property |
| Pvap | 52.93 | kPa | 480.11 | Calculated Property |
| Pvap | 112.01 | kPa | 503.53 | Calculated Property |
| Pvap | 247.42 | kPa | 526.95 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,2-dichloro-4-isocyanato-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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