- InChI
- InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
- InChI Key
- VPIAKHNXCOTPAY-UHFFFAOYSA-N
- Formula
- C7H16S
- SMILES
- CCCCCCCS
- Molecular Weight1
- 132.27
- CAS
- 1639-09-4
- Other Names
-
- 1-Heptylthiol
- HEPTYLTHIOL
- Heptyl mercaptan
- Heptyl thiol
- N-HEPTYL MERCAPTAN
- Normal-heptyl mercaptan
- USAF EK-2122
- heptane-1-thiol
- n-Heptylmercaptan
- 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).
- 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).
- 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).
- 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.
- I : 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).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 |
|---|---|---|---|
| ΔcH°liquid | -5442.97 ± 0.75 | kJ/mol | NIST |
| ΔfG° | 37.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -149.50 ± 0.96 | kJ/mol | NIST |
| ΔfH°liquid | -200.50 ± 0.92 | kJ/mol | NIST |
| ΔfusH° | 17.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [50.60; 51.00] | kJ/mol |
|
| ΔvapH° | 51.00 | kJ/mol | NIST |
| ΔvapH° | 50.60 ± 0.20 | kJ/mol | NIST |
| log10WS | -2.82 | Crippen Calculated Property | |
| logPoct/wat | 2.887 | Crippen Calculated Property | |
| McVol | 125.840 | ml/mol | McGowan Calculated Property |
| Pc | 2999.15 | kPa | Joback Calculated Property |
| Inp | [1011.00; 1055.00] |
|
|
| Inp | 1024.00 | NIST | |
| Inp | 1031.00 | NIST | |
| Inp | 1031.00 | NIST | |
| Inp | 1018.00 | NIST | |
| Inp | 1020.00 | NIST | |
| Inp | 1031.00 | NIST | |
| Inp | Outlier 1055.00 | NIST | |
| Inp | 1013.00 | NIST | |
| Inp | 1011.00 | NIST | |
| Inp | 1020.00 | NIST | |
| Inp | 1024.00 | NIST | |
| I | [1248.70; 1267.00] |
|
|
| I | 1253.80 | NIST | |
| I | 1248.70 | NIST | |
| I | 1267.00 | NIST | |
| I | 1256.00 | NIST | |
| I | 1267.00 | NIST | |
| S°liquid | 375.35 | J/mol×K | NIST |
| Tboil | [445.00; 450.20] | K |
|
| Tboil | 447.65 | K | KDB |
| Tboil | 450.20 | K | NIST |
| Tboil | 450.05 ± 0.30 | K | NIST |
| Tboil | 445.00 ± 2.00 | K | NIST |
| Tc | 609.58 | K | Joback Calculated Property |
| Tfus | [229.80; 229.80] | K |
|
| Tfus | 229.80 ± 0.50 | K | NIST |
| Tfus | 229.80 ± 0.30 | K | NIST |
| Ttriple | [229.92; 229.93] | K |
|
| Ttriple | 229.92 ± 0.02 | K | NIST |
| Ttriple | 229.93 ± 0.08 | K | NIST |
| Vc | 0.481 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [243.63; 312.38] | J/mol×K | [422.42; 609.58] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 240 250 260 270 280 290 300 310 450 500 550 600 | ||||
| Cp,gas | 243.63 | J/mol×K | 422.42 | Joback Calculated Property |
| Cp,gas | 256.37 | J/mol×K | 453.61 | Joback Calculated Property |
| Cp,gas | 268.58 | J/mol×K | 484.81 | Joback Calculated Property |
| Cp,gas | 280.27 | J/mol×K | 516.00 | Joback Calculated Property |
| Cp,gas | 291.46 | J/mol×K | 547.19 | Joback Calculated Property |
| Cp,gas | 302.15 | J/mol×K | 578.38 | Joback Calculated Property |
| Cp,gas | 312.38 | J/mol×K | 609.58 | Joback Calculated Property |
| Cp,liquid | [259.32; 259.32] | J/mol×K | [298.15; 298.15] |
|
| Cp,liquid | 259.32 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 259.32 | J/mol×K | 298.15 | NIST |
| ΔfusH | [25.38; 25.40] | kJ/mol | [229.90; 229.92] |
|
| ΔfusH | 25.40 | kJ/mol | 229.90 | NIST |
| ΔfusH | 25.40 | kJ/mol | 229.90 | NIST |
| ΔfusH | 25.38 | kJ/mol | 229.92 | NIST |
| ΔvapH | [45.00; 49.50] | kJ/mol | [309.00; 422.50] |
|
| ΔvapH | 49.50 | kJ/mol | 309.00 | NIST |
| ΔvapH | 45.00 | kJ/mol | 422.50 | NIST |
| ΔfusS | 110.40 | J/mol×K | 229.92 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 447.70 | K | 102.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [340.47; 476.47] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.54403e+01 | |||
| Coefficient B | -4.15483e+03 | |||
| Coefficient C | -6.62750e+01 | |||
| Temperature range, min. | 340.47 | |||
| Temperature range, max. | 476.47 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 350 400 450 | ||||
| Pvap | 1.33 | kPa | 340.47 | Calculated Property |
| Pvap | 2.94 | kPa | 355.58 | Calculated Property |
| Pvap | 6.00 | kPa | 370.69 | Calculated Property |
| Pvap | 11.44 | kPa | 385.80 | Calculated Property |
| Pvap | 20.58 | kPa | 400.91 | Calculated Property |
| Pvap | 35.20 | kPa | 416.03 | Calculated Property |
| Pvap | 57.56 | kPa | 431.14 | Calculated Property |
| Pvap | 90.54 | kPa | 446.25 | Calculated Property |
| Pvap | 137.55 | kPa | 461.36 | Calculated Property |
| Pvap | 202.63 | kPa | 476.47 | Calculated Property |
| Pvap | [2.93e-04; 2721.64] | kPa | [229.92; 645.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 9.92087e+01 | |||
| Coefficient B | -9.41115e+03 | |||
| Coefficient C | -1.22765e+01 | |||
| Coefficient D | 6.51592e-06 | |||
| Temperature range, min. | 229.92 | |||
| Temperature range, max. | 645.00 | |||
|
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 300 400 500 600 | ||||
| Pvap | 2.93e-04 | kPa | 229.92 | Calculated Property |
| Pvap | 0.03 | kPa | 276.04 | Calculated Property |
| Pvap | 0.80 | kPa | 322.16 | Calculated Property |
| Pvap | 7.38 | kPa | 368.28 | Calculated Property |
| Pvap | 37.68 | kPa | 414.40 | Calculated Property |
| Pvap | 130.45 | kPa | 460.52 | Calculated Property |
| Pvap | 347.30 | kPa | 506.64 | Calculated Property |
| Pvap | 771.91 | kPa | 552.76 | Calculated Property |
| Pvap | 1513.70 | kPa | 598.88 | Calculated Property |
| Pvap | 2721.64 | kPa | 645.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Heptanethiol.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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Take the time to validate and double check the source of the data.
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that the value is more than 2 standard deviations away from the
property mean.