Chemical Properties of 1-Propanethiol, 2-methyl- (CAS 513-44-0)

1-Propanethiol, 2-methyl-

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InChI
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChI Key
BDFAOUQQXJIZDG-UHFFFAOYSA-N
Formula
C4H10S
SMILES
CC(C)CS
Molecular Weight1
90.19
CAS
513-44-0
Other Names
  • 1-ISOBUTANETHIOL
  • 2-Methyl propanethiol
  • 2-Methyl-1-propanethiol
  • 2-Methyl-1-propylthiol
  • 2-methylpropane-1-thiol
  • ISOBUTYL MERCAPTAN
  • Isobutanethiol
  • iso-C4H9SH
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Physical Properties

Property Value Unit Source
PAff 802.60 kJ/mol NIST
BasG 771.40 kJ/mol NIST
Δcliquid -3473.50 ± 0.71 kJ/mol NIST
Δf 9.75 kJ/mol Joback Calculated Property
Δfgas -96.48 ± 0.88 kJ/mol NIST
Δfliquid -132.00 ± 0.88 kJ/mol NIST
Δfus 6.63 kJ/mol Joback Calculated Property
Δvap [34.60; 35.50] kJ/mol Show Hide
Δvap 34.71 kJ/mol NIST
Δvap 34.60 kJ/mol NIST
Δvap 34.70 ± 0.08 kJ/mol NIST
Δvap 35.50 kJ/mol NIST
Δvap 34.70 kJ/mol NIST
IE 9.12 eV NIST
log10WS -1.33 Crippen Calculated Property
logPoct/wat 1.572 Crippen Calculated Property
McVol 83.570 ml/mol McGowan Calculated Property
Pc 4271.86 kPa Joback Calculated Property
Inp [641.00; 723.00]   Show Hide
Inp 687.80 NIST
Inp 700.00 NIST
Inp 680.10 NIST
Inp 683.40 NIST
Inp 691.00 NIST
Inp 658.00 NIST
Inp 660.00 NIST
Inp 691.00 NIST
Inp 688.00 NIST
Inp 680.00 NIST
Inp 683.00 NIST
Inp 658.00 NIST
Inp Outlier 723.00 NIST
Inp 694.00 NIST
Inp 641.00 NIST
Inp 660.00 NIST
Inp 658.00 NIST
Inp 663.00 NIST
Inp 700.00 NIST
I [889.00; 910.00]   Show Hide
I 910.00 NIST
I 901.00 NIST
I 901.00 NIST
I 901.00 NIST
I 889.00 NIST
liquid 266.35 J/mol×K NIST
Tboil 314.35 K KDB
Tc 559.50 K NIST
Tfus [128.29; 128.30] K Show Hide
Tfus 128.30 K KDB
Tfus 128.29 ± 0.02 K NIST
Ttriple 128.31 ± 0.05 K NIST
Vc 0.307 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [134.26; 182.11] J/mol×K [353.34; 548.81] Show Hide
Cp,gas 134.26 J/mol×K 353.34 Joback Calculated Property
Cp,gas 143.11 J/mol×K 385.92 Joback Calculated Property
Cp,gas 151.61 J/mol×K 418.50 Joback Calculated Property
Cp,gas 159.74 J/mol×K 451.07 Joback Calculated Property
Cp,gas 167.54 J/mol×K 483.65 Joback Calculated Property
Cp,gas 174.99 J/mol×K 516.23 Joback Calculated Property
Cp,gas 182.11 J/mol×K 548.81 Joback Calculated Property
Cp,liquid 171.88 J/mol×K 298.15 NIST
ΔfusH [4.98; 4.98] kJ/mol [128.30; 128.31] Show Hide
ΔfusH 4.98 kJ/mol 128.30 NIST
ΔfusH 4.98 kJ/mol 128.30 NIST
ΔfusH 4.98 kJ/mol 128.31 NIST
ΔvapH [31.00; 33.60] kJ/mol [321.00; 361.60] Show Hide
ΔvapH 33.30 ± 0.10 kJ/mol 321.00 NIST
ΔvapH 32.30 ± 0.10 kJ/mol 340.00 NIST
ΔvapH 33.60 kJ/mol 356.50 NIST
ΔvapH 31.00 ± 0.10 kJ/mol 361.00 NIST
ΔvapH 31.01 kJ/mol 361.60 NIST
ΔfusS 388.30 J/mol×K 128.31 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.64] kPa [269.71; 382.86] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.54360e+01
Coefficient B-3.45422e+03
Coefficient C-4.16860e+01
Temperature range, min.269.71
Temperature range, max.382.86
Pvap 1.33 kPa 269.71 Calculated Property
Pvap 2.94 kPa 282.28 Calculated Property
Pvap 6.00 kPa 294.85 Calculated Property
Pvap 11.44 kPa 307.43 Calculated Property
Pvap 20.59 kPa 320.00 Calculated Property
Pvap 35.20 kPa 332.57 Calculated Property
Pvap 57.57 kPa 345.14 Calculated Property
Pvap 90.55 kPa 357.72 Calculated Property
Pvap 137.56 kPa 370.29 Calculated Property
Pvap 202.64 kPa 382.86 Calculated Property
Pvap [2.28e-09; 4005.88] kPa [128.31; 559.00] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A7.91856e+01
Coefficient B-6.70084e+03
Coefficient C-9.67807e+00
Coefficient D7.43090e-06
Temperature range, min.128.31
Temperature range, max.559.00
Pvap 2.28e-09 kPa 128.31 Calculated Property
Pvap 1.72e-04 kPa 176.16 Calculated Property
Pvap 0.07 kPa 224.02 Calculated Property
Pvap 2.31 kPa 271.87 Calculated Property
Pvap 23.79 kPa 319.73 Calculated Property
Pvap 120.58 kPa 367.58 Calculated Property
Pvap 397.89 kPa 415.44 Calculated Property
Pvap 1001.82 kPa 463.29 Calculated Property
Pvap 2119.32 kPa 511.15 Calculated Property
Pvap 4005.88 kPa 559.00 Calculated Property

Similar Compounds

3-Mercapto-2-methylpropanal. Propyl mercaptan. 1-Propanethiol, 2,2-dimethyl-. Propane, 2-methyl-1-(methylthio)-. 2,3-Dimethylbutan-1-thiol. 1-Butanethiol, 2-methyl-. Thietane, 3-methyl-. 3-Mercapto-2-methyl-1-propanol. 3-Mercapto-2-methylpropanol. Methyl isobutyl disulphide. 2-Butanethiol, 3-methyl-. Disulfide, bis(2-methylpropyl). 1,3-Propanedithiol. 1,2-Dithiolane, 4-methyl. 1-Butanethiol.

Find more compounds similar to 1-Propanethiol, 2-methyl-.

Mixtures

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.