- InChI
- InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3
- InChI Key
- LSUXMVNABVPWMF-UHFFFAOYSA-N
- Formula
- C5H12S
- SMILES
- CC(C)(C)CS
- Molecular Weight1
- 104.22
- CAS
- 1679-08-9
- Other Names
-
- 2,2-Dimethyl-1-propanethiol
- 2,2-dimethylpropanethiol
- Neopentyl mercaptan
- 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).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- 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).
- Tboil : Normal Boiling Point Temperature (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 | 0.3174 | Relay (1.0) Calculated Property | |
| PAff | 809.50 | kJ/mol | NIST |
| BasG | 778.20 | kJ/mol | NIST |
| ΔcH°liquid | -4119.40 ± 0.75 | kJ/mol | NIST |
| ΔfG° | 23.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -128.70 ± 0.88 | kJ/mol | NIST |
| ΔfH°liquid | -165.10 ± 0.84 | kJ/mol | NIST |
| ΔfusH° | 5.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [36.40; 36.80] | kJ/mol |
|
| ΔvapH° | 36.40 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 36.40 | kJ/mol | NIST |
| ΔvapH° | 36.40 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 36.80 | kJ/mol | NIST |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.962 | Crippen Calculated Property | |
| McVol | 97.660 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Tboil | [340.00; 376.85] | K |
|
| Tboil | 376.85 ± 0.20 | K | NIST |
| Tboil | 340.00 ± 10.00 | K | NIST |
| Tboil | 340.00 ± 4.00 | K | NIST |
| Tc | 567.79 | K | Relay (1.0) Calculated Property |
| Tfus | 206.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.342 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [36.20; 42.10] | kJ/mol | [314.00; 354.00] |
|
| ΔvapH | 42.10 | kJ/mol | 314.00 | NIST |
| ΔvapH | 36.90 | kJ/mol | 341.50 | NIST |
| ΔvapH | 36.20 | kJ/mol | 354.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [130.87; 304.12] | 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 | -1.12390e+01 | |||
| Coefficient B | 6.31960e-01 | |||
| Coefficient C | -4.42400e-04 | |||
| Coefficient D | 1.25800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 130.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 162.53 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 190.16 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 214.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 234.92 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 252.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 268.33 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 281.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 293.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 304.12 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [281.86; 399.64] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.53764e+01 | |||
| Coefficient B | -3.56030e+03 | |||
| Coefficient C | -4.59090e+01 | |||
| Temperature range, min. | 281.86 | |||
| Temperature range, max. | 399.64 | |||
| Pvap | 1.33 | kPa | 281.86 | Calculated Property |
| Pvap | 2.95 | kPa | 294.95 | Calculated Property |
| Pvap | 6.01 | kPa | 308.03 | Calculated Property |
| Pvap | 11.47 | kPa | 321.12 | Calculated Property |
| Pvap | 20.64 | kPa | 334.21 | Calculated Property |
| Pvap | 35.28 | kPa | 347.29 | Calculated Property |
| Pvap | 57.68 | kPa | 360.38 | Calculated Property |
| Pvap | 90.67 | kPa | 373.47 | Calculated Property |
| Pvap | 137.66 | kPa | 386.55 | Calculated Property |
| Pvap | 202.64 | kPa | 399.64 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Propanethiol, 2,2-dimethyl-.
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
- The Yaws Handbook of Vapor Pressure
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