- InChI
- InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-11-9-10/h2-8H2,1H3
- InChI Key
- FGVYCHQRRXDRAR-UHFFFAOYSA-N
- Formula
- C9H17NS
- SMILES
- CCCCCCCCSC#N
- Molecular Weight1
- 171.30
- CAS
- 19942-78-0
- Other Names
-
- 1-Thiocyanatooctane
- Octyl rhodanate
- Octyl thiocyanate
- Oktylthiokyanat
- n-Octyl thiocyanate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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).
- 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 | 0.5392 | Relay (1.0) Calculated Property | |
| ΔfG° | 191.20 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -38.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.561 | Crippen Calculated Property | |
| McVol | 155.400 | ml/mol | McGowan Calculated Property |
| Pc | 2289.32 | kPa | Joback Calculated Property |
| Tboil | 517.01 | K | Relay (1.0) Calculated Property |
| Tc | 708.07 | K | Relay (1.0) Calculated Property |
| Tfus | 378.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.586 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 414.70 | K | 2.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [218.29; 486.72] | 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 | 3.13070e+01 | |||
| Coefficient B | 7.88010e-01 | |||
| Coefficient C | -3.94600e-04 | |||
| Coefficient D | 6.20000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 218.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 263.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 304.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 341.09 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 373.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 403.13 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 428.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 451.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 470.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 486.72 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiocyanic acid, octyl ester.
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
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