- InChI
- InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2
- InChI Key
- XSROQCDVUIHRSI-UHFFFAOYSA-N
- Formula
- C3H6S
- SMILES
- C1CSC1
- Molecular Weight1
- 74.14
- CAS
- 287-27-4
- Other Names
-
- Propane, 1,3-epithio-
- Thiacyclobutane
- Trimethylene sulfide
- Trimethylenesulfide
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- 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.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.1849 | Relay (1.0) Calculated Property | |
| PAff | 834.80 | kJ/mol | NIST |
| BasG | 805.00 | kJ/mol | NIST |
| ΔcH°liquid | [-2665.20; -2664.30] | kJ/mol |
|
| ΔcH°liquid | -2664.30 | kJ/mol | NIST |
| ΔcH°liquid | -2665.20 ± 0.84 | kJ/mol | NIST |
| ΔfH°gas | [59.90; 61.10] | kJ/mol |
|
| ΔfH°gas | 59.90 | kJ/mol | NIST |
| ΔfH°gas | 61.10 ± 1.30 | kJ/mol | NIST |
| ΔfH°liquid | [24.00; 25.20] | kJ/mol |
|
| ΔfH°liquid | 24.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°liquid | 25.20 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 2.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [35.80; 36.01] | kJ/mol |
|
| ΔvapH° | 36.01 | kJ/mol | NIST |
| ΔvapH° | 35.80 | kJ/mol | NIST |
| ΔvapH° | 35.90 | kJ/mol | NIST |
| ΔvapH° | 35.90 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 35.90 ± 0.20 | kJ/mol | NIST |
| IE | [8.50; 8.65] | eV |
|
| IE | 8.61 | eV | NIST |
| IE | 8.61 | eV | NIST |
| IE | 8.50 | eV | NIST |
| IE | 8.65 ± 0.01 | eV | NIST |
| IE | 8.65 | eV | NIST |
| logPoct/wat | 1.123 | Crippen Calculated Property | |
| McVol | 58.620 | ml/mol | McGowan Calculated Property |
| Pc | 5704.58 | kPa | Joback Calculated Property |
| Inp | [743.00; 744.00] |
|
|
| Inp | 744.00 | NIST | |
| Inp | 743.00 | NIST | |
| Inp | 743.00 | NIST | |
| Inp | 744.00 | NIST | |
| S°liquid | 184.93 | J/mol×K | NIST |
| Tboil | [367.00; 368.10] | K |
|
| Tboil | 367.90 | K | NIST |
| Tboil | 368.10 | K | NIST |
| Tboil | 367.00 ± 3.00 | K | NIST |
| Tc | 612.40 | K | Relay (1.0) Calculated Property |
| Tfus | 187.72 | K | Relay (1.0) Calculated Property |
| Ttriple | [199.91; 199.91] | K |
|
| Ttriple | 199.91 ± 0.01 | K | NIST |
| Ttriple | 199.91 ± 0.01 | K | NIST |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 112.59 | J/mol×K | 294.37 | NIST |
| ΔfusH | [0.67; 8.24] | kJ/mol | [176.70; 199.90] |
|
| ΔfusH | 0.67 | kJ/mol | 176.70 | NIST |
| ΔfusH | 8.24 | kJ/mol | 199.90 | NIST |
| ΔfusH | 8.24 | kJ/mol | 199.90 | NIST |
| ΔvapH | [32.32; 36.50] | kJ/mol | [334.00; 368.10] |
|
| ΔvapH | 36.50 | kJ/mol | 334.00 | NIST |
| ΔvapH | 34.60 | kJ/mol | 362.50 | NIST |
| ΔvapH | 34.60 | kJ/mol | 362.50 | NIST |
| ΔvapH | 32.32 | kJ/mol | 368.10 | NIST |
| ΔfusS | [3.77; 41.25] | J/mol×K | [176.70; 199.90] |
|
| ΔfusS | 3.77 | J/mol×K | 176.70 | NIST |
| ΔfusS | 41.25 | J/mol×K | 199.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [63.06; 175.29] | 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 | -3.93200e+01 | |||
| Coefficient B | 4.71010e-01 | |||
| Coefficient C | -3.87300e-04 | |||
| Coefficient D | 1.30900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 63.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 84.63 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 102.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 118.47 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 131.56 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 142.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 152.15 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 160.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 168.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 175.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 204.20] | kPa | [268.65; 392.95] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.43057e+01 | |||
| Coefficient B | -3.11206e+03 | |||
| Coefficient C | -4.66510e+01 | |||
| Temperature range, min. | 268.65 | |||
| Temperature range, max. | 392.95 | |||
| Pvap | 1.33 | kPa | 268.65 | Calculated Property |
| Pvap | 3.03 | kPa | 282.46 | Calculated Property |
| Pvap | 6.29 | kPa | 296.27 | Calculated Property |
| Pvap | 12.09 | kPa | 310.08 | Calculated Property |
| Pvap | 21.77 | kPa | 323.89 | Calculated Property |
| Pvap | 37.09 | kPa | 337.71 | Calculated Property |
| Pvap | 60.21 | kPa | 351.52 | Calculated Property |
| Pvap | 93.71 | kPa | 365.33 | Calculated Property |
| Pvap | 140.58 | kPa | 379.14 | Calculated Property |
| Pvap | 204.20 | kPa | 392.95 | Calculated Property |
| Pvap | [1.33; 6130.28] | kPa | [268.15; 603.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 7.13704e+01 | |||
| Coefficient B | -6.54879e+03 | |||
| Coefficient C | -8.42079e+00 | |||
| Coefficient D | 5.83091e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 268.15 | |||
| Temperature range, max. | 603.00 | |||
| Pvap | 1.33 | kPa | 268.15 | Calculated Property |
| Pvap | 9.86 | kPa | 305.36 | Calculated Property |
| Pvap | 44.25 | kPa | 342.56 | Calculated Property |
| Pvap | 141.36 | kPa | 379.77 | Calculated Property |
| Pvap | 356.31 | kPa | 416.97 | Calculated Property |
| Pvap | 758.73 | kPa | 454.18 | Calculated Property |
| Pvap | 1430.11 | kPa | 491.38 | Calculated Property |
| Pvap | 2465.73 | kPa | 528.59 | Calculated Property |
| Pvap | 3982.11 | kPa | 565.79 | Calculated Property |
| Pvap | 6130.28 | kPa | 603.00 | Calculated Property |
| Pvap | [19.92; 270.12] | kPa | [321.51; 404.79] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41415e+01 | |||
| Coefficient B | -3.04248e+03 | |||
| Coefficient C | -4.86370e+01 | |||
| Reference | Osborn and Douslin, 1966 | |||
| Temperature range, min. | 321.51 | |||
| Temperature range, max. | 404.79 | |||
| Pvap | 19.92 | kPa | 321.51 | Calculated Property |
| Pvap | 28.71 | kPa | 330.76 | Calculated Property |
| Pvap | 40.44 | kPa | 340.02 | Calculated Property |
| Pvap | 55.77 | kPa | 349.27 | Calculated Property |
| Pvap | 75.45 | kPa | 358.52 | Calculated Property |
| Pvap | 100.29 | kPa | 367.78 | Calculated Property |
| Pvap | 131.20 | kPa | 377.03 | Calculated Property |
| Pvap | 169.13 | kPa | 386.28 | Calculated Property |
| Pvap | 215.08 | kPa | 395.54 | Calculated Property |
| Pvap | 270.12 | kPa | 404.79 | Calculated Property |
Similar Compounds
Find more compounds similar to Thietane.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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