Chemical Properties of 1-Butanethiol (CAS 109-79-5)

1-Butanethiol

PDF Excel Molecule Calculator
InChI
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
InChI Key
WQAQPCDUOCURKW-UHFFFAOYSA-N
Formula
C4H10S
SMILES
CCCCS
Molecular Weight1
90.19
CAS
109-79-5
Other Names
  • 1-Butyl mercaptan
  • 1-Mercaptobutane
  • 1-butylthiol
  • Butanethiol
  • Butyl mercaptan
  • Butylthiol
  • NCI-C60866
  • Thiobutyl alcohol
  • butane-1-thiol
  • n-Butanethiol
  • n-Butyl mercaptan
  • n-Butyl thioalcohol
  • n-Butylthiol
  • n-C4H9SH
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
PAff 801.70 kJ/mol NIST
BasG 770.50 kJ/mol NIST
Δf 12.19 kJ/mol Joback Calculated Property
Δfgas -87.41 kJ/mol Joback Calculated Property
Δfus 10.16 kJ/mol Joback Calculated Property
Δvap [36.50; 36.70] kJ/mol Show
Δvap 36.70 kJ/mol NIST
Δvap 36.50 kJ/mol NIST
Δvap 36.60 ± 0.40 kJ/mol NIST
IE [9.14; 9.15] eV Show
IE 9.14 ± 0.01 eV NIST
IE 9.15 eV NIST
IE 9.14 ± 0.02 eV NIST
log10WS [-2.18; -2.18]   Show
log10WS -2.18 Aq. Sol...
log10WS -2.18 Estimat...
logPoct/wat 1.716 Crippen Calculated Property
McVol 83.570 ml/mol McGowan Calculated Property
NFPA Fire 3 KDB
NFPA Health 2 KDB
Pc 4227.54 kPa Joback Calculated Property
ρc 277.78 ± 6.31 kg/m3 NIST
Inp [673.00; 742.00]   Show
Inp 721.30 NIST
Inp 729.70 NIST
Inp 714.80 NIST
Inp 716.90 NIST
Inp 716.60 NIST
Inp 718.90 NIST
Inp 722.00 NIST
Inp 726.00 NIST
Inp 691.00 NIST
Inp 693.00 NIST
Inp 724.00 NIST
Inp Outlier 673.00 NIST
Inp 701.00 NIST
Inp 693.00 NIST
Inp 713.00 NIST
Inp 703.00 NIST
Inp 718.00 NIST
Inp 701.00 NIST
Inp 726.00 NIST
Inp 699.00 NIST
Inp 721.00 NIST
Inp 715.00 NIST
Inp 717.00 NIST
Inp Outlier 742.00 NIST
Inp 718.00 NIST
Inp Outlier 677.00 NIST
Inp 705.00 NIST
Inp 713.00 NIST
Inp 692.00 NIST
Inp 721.00 NIST
I [919.00; 960.00]   Show
I 938.00 NIST
I 960.00 NIST
I 919.00 NIST
I 944.00 NIST
I 944.00 NIST
I 938.00 NIST
liquid 275.98 J/mol×K NIST
Tboil [369.00; 372.00] K Show
Tboil 371.60 K KDB
Tboil 371.60 K NIST
Tboil 371.00 K NIST
Tboil 371.60 K NIST
Tboil 370.00 ± 2.00 K NIST
Tboil 370.00 ± 2.00 K NIST
Tboil 371.20 ± 0.40 K NIST
Tboil Outlier 369.00 ± 3.00 K NIST
Tboil Outlier 369.00 ± 4.00 K NIST
Tboil 371.73 ± 0.40 K NIST
Tboil 370.20 ± 0.30 K NIST
Tboil 372.00 ± 3.00 K NIST
Tboil 371.73 ± 0.25 K NIST
Tboil 370.70 ± 0.50 K NIST
Tboil 370.70 ± 0.70 K NIST
Tboil 371.00 ± 3.00 K NIST
Tboil 371.30 ± 1.00 K NIST
Tboil 370.40 ± 1.50 K NIST
Tboil 371.00 ± 3.00 K NIST
Tboil 371.00 ± 3.00 K NIST
Tc [569.20; 570.10] K Show
Tc 570.10 K KDB
Tc 570.10 ± 0.40 K NIST
Tc 569.20 K NIST
Tfus [157.03; 157.48] K Show
Tfus 157.23 K Aq. Sol...
Tfus 157.40 K KDB
Tfus 157.48 ± 0.07 K NIST
Tfus 157.03 ± 0.25 K NIST
Tfus 157.30 ± 0.50 K NIST
Tfus 157.30 ± 0.30 K NIST
Ttriple [157.46; 157.47] K Show
Ttriple 157.46 K KDB
Ttriple 157.47 ± 0.05 K NIST
Vc 0.324 m3/kmol KDB

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [134.39; 180.66] J/mol×K [353.78; 544.40] Show
T(K)
Ideal gas heat capacity (J/mol×K)
130
140
150
160
170
180
350
400
450
500
Cp,gas 134.39 J/mol×K 353.78 Joback Calculated Property
Cp,gas 142.92 J/mol×K 385.55 Joback Calculated Property
Cp,gas 151.11 J/mol×K 417.32 Joback Calculated Property
Cp,gas 158.97 J/mol×K 449.09 Joback Calculated Property
Cp,gas 166.51 J/mol×K 480.86 Joback Calculated Property
Cp,gas 173.74 J/mol×K 512.63 Joback Calculated Property
Cp,gas 180.66 J/mol×K 544.40 Joback Calculated Property
Cp,liquid [171.39; 172.30] J/mol×K [298.15; 300.00] Show
Cp,liquid 172.30 J/mol×K 298.15 NIST
Cp,liquid 171.39 J/mol×K 300.00 NIST
ΔfusH [10.46; 10.46] kJ/mol [157.47; 157.50] Show
ΔfusH 10.46 kJ/mol 157.47 NIST
ΔfusH 10.46 kJ/mol 157.50 NIST
ΔfusH 10.46 kJ/mol 157.50 NIST
ΔvapH [32.20; 35.00] kJ/mol [330.00; 371.60] Show
T(K)
Enthalpy of vaporization at a given temperature (kJ/mol)
32
32.5
33
33.5
34
34.5
35
340
360
ΔvapH 34.70 ± 0.10 kJ/mol 330.00 NIST
ΔvapH 33.60 ± 0.10 kJ/mol 350.00 NIST
ΔvapH 35.00 kJ/mol 366.00 NIST
ΔvapH 32.20 ± 0.10 kJ/mol 371.00 NIST
ΔvapH 32.23 kJ/mol 371.60 NIST
Pvap [23.10; 100.50] kPa [328.08; 371.04] Show
T(K)
Vapor pressure (kPa)
20
40
60
80
100
340
360
Pvap 23.10 kPa 328.08 Phase e...
Pvap 31.40 kPa 336.10 Phase e...
Pvap 40.90 kPa 343.41 Phase e...
Pvap 52.10 kPa 350.44 Phase e...
Pvap 61.90 kPa 355.65 Phase e...
Pvap 72.60 kPa 360.57 Phase e...
Pvap 81.90 kPa 364.39 Phase e...
Pvap 91.60 kPa 368.05 Phase e...
Pvap 100.50 kPa 371.04 Phase e...
ΔfusS 66.43 J/mol×K 157.47 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.64] kPa [277.69; 393.34] The Yaw... Show
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.54429e+01
Coefficient B-3.53467e+03
Coefficient C-4.44580e+01
Temperature range, min.277.69
Temperature range, max.393.34
T(K)
Vapor pressure (kPa)
0
50
100
150
200
300
350
Pvap 1.33 kPa 277.69 Calculated Property
Pvap 2.94 kPa 290.54 Calculated Property
Pvap 6.00 kPa 303.39 Calculated Property
Pvap 11.44 kPa 316.24 Calculated Property
Pvap 20.58 kPa 329.09 Calculated Property
Pvap 35.20 kPa 341.94 Calculated Property
Pvap 57.56 kPa 354.79 Calculated Property
Pvap 90.54 kPa 367.64 Calculated Property
Pvap 137.55 kPa 380.49 Calculated Property
Pvap 202.64 kPa 393.34 Calculated Property
Pvap [1.65e-06; 3969.92] kPa [157.46; 569.00] KDB Vap... Show
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A8.14838e+01
Coefficient B-7.01146e+03
Coefficient C-9.97282e+00
Coefficient D7.38659e-06
Temperature range, min.157.46
Temperature range, max.569.00
T(K)
Vapor pressure (kPa)
0
500
1000
1500
2000
2500
3000
3500
4000
200
300
400
500
Pvap 1.65e-06 kPa 157.46 Calculated Property
Pvap 3.29e-03 kPa 203.19 Calculated Property
Pvap 0.29 kPa 248.91 Calculated Property
Pvap 5.08 kPa 294.64 Calculated Property
Pvap 36.53 kPa 340.37 Calculated Property
Pvap 152.32 kPa 386.09 Calculated Property
Pvap 449.90 kPa 431.82 Calculated Property
Pvap 1061.17 kPa 477.55 Calculated Property
Pvap 2156.52 kPa 523.27 Calculated Property
Pvap 3969.92 kPa 569.00 Calculated Property

Similar Compounds

1,4-Butanedithiol. 1-Pentanethiol. 1-Hexanethiol. 1,5-Pentanedithiol. 1-Butanethiol, 3-methyl-. 1-Heptanethiol. 1-Hexadecanethiol. 1-Nonanethiol. 1-Undecanethiol. 1-Eicosanethiol. 1-Dodecanethiol. 1-Nonadecanethiol. 1-Octadecanethiol. Tetradecanethiol. 1-Decanethiol.

Find more compounds similar to 1-Butanethiol.

Mixtures

Sources

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.