- InChI
- InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
- InChI Key
- QKFJKGMPGYROCL-UHFFFAOYSA-N
- Formula
- C7H5NS
- SMILES
- S=C=Nc1ccccc1
- Molecular Weight1
- 135.19
- CAS
- 103-72-0
- Other Names
-
- Benzene-1-isothiocyanate
- Fenylisothiokyanat
- Isothiocyanatobenzene
- Isothiocyanic acid, phenyl ester
- NSC 5583
- PITC
- Phenyl isothiocyanate
- Phenyl mustard oil
- Phenyl thioisocyanate
- Phenylsenfoel
- Thiocarbanil
- USAF M-4
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid 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).
- 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).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | [-4289.00; -4286.10] | kJ/mol |
|
| ΔcH°liquid | -4289.00 | kJ/mol | NIST |
| ΔcH°liquid | -4286.10 | kJ/mol | NIST |
| ΔfH°gas | 332.79 | kJ/mol | Joback Calculated Property |
| ΔfH°liquid | 212.00 | kJ/mol | NIST |
| ΔvapH° | 43.89 | kJ/mol | Joback Calculated Property |
| IE | [8.52; 8.53] | eV |
|
| IE | 8.52 ± 0.01 | eV | NIST |
| IE | 8.53 | eV | NIST |
| log10WS | -2.39 | Crippen Calculated Property | |
| logPoct/wat | 2.421 | Crippen Calculated Property | |
| McVol | 103.460 | ml/mol | McGowan Calculated Property |
| Pc | 4233.04 | kPa | Joback Calculated Property |
| Inp | [1163.00; 1163.00] |
|
|
| Inp | 1163.00 | NIST | |
| Inp | 1163.00 | NIST | |
| Tboil | [491.65; 494.15] | K |
|
| Tboil | 494.15 ± 1.00 | K | NIST |
| Tboil | 491.65 ± 2.00 | K | NIST |
| Tc | 798.03 | K | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 186.20 | J/mol×K | 290.00 | NIST |
| ΔvapH | 52.60 | kJ/mol | 406.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.00; 202.63] | kPa | [352.55; 529.09] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.35559e+01 | |||
| Coefficient B | -3.71471e+03 | |||
| Coefficient C | -7.85240e+01 | |||
| Temperature range, min. | 352.55 | |||
| Temperature range, max. | 529.09 | |||
| Pvap | 1.00 | kPa | 352.55 | Calculated Property |
| Pvap | 2.47 | kPa | 372.17 | Calculated Property |
| Pvap | 5.46 | kPa | 391.78 | Calculated Property |
| Pvap | 10.98 | kPa | 411.40 | Calculated Property |
| Pvap | 20.44 | kPa | 431.01 | Calculated Property |
| Pvap | 35.62 | kPa | 450.63 | Calculated Property |
| Pvap | 58.72 | kPa | 470.24 | Calculated Property |
| Pvap | 92.30 | kPa | 489.86 | Calculated Property |
| Pvap | 139.23 | kPa | 509.47 | Calculated Property |
| Pvap | 202.63 | kPa | 529.09 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, isothiocyanato-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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