- InChI
- InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
- InChI Key
- HBNYJWAFDZLWRS-UHFFFAOYSA-N
- Formula
- C3H5NS
- SMILES
- CCN=C=S
- Molecular Weight1
- 87.14
- CAS
- 542-85-8
- Other Names
-
- Ethyl isothiocyanate
- Ethyl mustard oil
- Isothiocyanatoethane
- Isothiocyanic acid, ethyl ester
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation 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.
- 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 |
|---|---|---|---|
| ΔfH°gas | 178.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [39.80; 40.20] | kJ/mol |
|
| ΔvapH° | 39.80 | kJ/mol | NIST |
| ΔvapH° | 40.20 | kJ/mol | NIST |
| IE | [9.10; 9.14] | eV |
|
| IE | 9.14 ± 0.03 | eV | NIST |
| IE | 9.10 ± 0.15 | eV | NIST |
| IE | 9.12 ± 0.05 | eV | NIST |
| log10WS | -1.01 | Crippen Calculated Property | |
| logPoct/wat | 1.109 | Crippen Calculated Property | |
| McVol | 70.860 | ml/mol | McGowan Calculated Property |
| Pc | 4540.80 | kPa | Joback Calculated Property |
| Inp | [786.20; 786.20] |
|
|
| Inp | 786.20 | NIST | |
| Inp | 786.20 | NIST | |
| Tboil | 413.99 | K | Joback Calculated Property |
| Tc | 637.78 | K | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 106.30 | J/mol×K | 290.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.00; 202.64] | kPa | [290.55; 428.83] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.82008e+01 | |||
| Coefficient B | -6.10748e+03 | |||
| Coefficient C | 4.50100e+01 | |||
| Temperature range, min. | 290.55 | |||
| Temperature range, max. | 428.83 | |||
| Pvap | 1.00 | kPa | 290.55 | Calculated Property |
| Pvap | 2.22 | kPa | 305.91 | Calculated Property |
| Pvap | 4.60 | kPa | 321.28 | Calculated Property |
| Pvap | 9.01 | kPa | 336.64 | Calculated Property |
| Pvap | 16.73 | kPa | 352.01 | Calculated Property |
| Pvap | 29.68 | kPa | 367.37 | Calculated Property |
| Pvap | 50.53 | kPa | 382.74 | Calculated Property |
| Pvap | 82.90 | kPa | 398.10 | Calculated Property |
| Pvap | 131.56 | kPa | 413.47 | Calculated Property |
| Pvap | 202.64 | kPa | 428.83 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethane, isothiocyanato-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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