Chemical Properties of 1-Butanethiol, 2-methyl- (CAS 1878-18-8)

InChI

InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

InChI Key

WGQKBCSACFQGQY-UHFFFAOYSA-N

Formula

C5H12S

SMILES

CCC(C)CS

Molecular Weight¹

104.21

CAS

1878-18-8

Other Names

• 2-Methyl-1-butanethiol
• 2-Methylbutan-1-thiol
• 2-methylbutane-1-thiol
• CH3CH2CH(CH3)CH2SH

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3459		Relay (1.0) Calculated Property
ΔcH°liquid	-4130.40 ± 0.84	kJ/mol	NIST
ΔfG°	18.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-114.70 ± 0.96	kJ/mol	NIST
ΔfH°liquid	-154.10 ± 0.92	kJ/mol	NIST
ΔfusH°	9.22	kJ/mol	Joback Calculated Property
ΔvapH°	[39.40; 39.90]	kJ/mol
ΔvapH°	39.50	kJ/mol	NIST
ΔvapH°	39.40 ± 0.20	kJ/mol	NIST
ΔvapH°	39.40	kJ/mol	NIST
ΔvapH°	39.90 ± 0.10	kJ/mol	NIST
ΔvapH°	39.70	kJ/mol	NIST
IE	8.91	eV	Relay (1.0) Calculated Property
log10WS	-2.49		Relay (1.0) Calculated Property
logPoct/wat	1.962		Crippen Calculated Property
McVol	97.660	ml/mol	McGowan Calculated Property
Pc	3782.33	kPa	Joback Calculated Property
Inp	[771.00; 775.00]
Inp	771.00		NIST
Inp	775.00		NIST
Inp	771.00		NIST
Inp	775.00		NIST
Ip	[1004.00; 1004.00]
Ip	1004.00		NIST
Ip	1004.00		NIST
Ip	1004.00		NIST
Ip	1004.00		NIST
Tboil	[389.00; 392.25]	K
Tboil	389.70	K	NIST
Tboil	392.20	K	NIST
Tboil	392.25 ± 0.20	K	NIST
Tboil	389.00 ± 2.50	K	NIST
Tc	591.90	K	NIST
Tfus	139.21	K	Relay (1.0) Calculated Property
Vc	0.342	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[33.79; 39.20]	kJ/mol	[355.50; 392.20]
ΔvapH	39.20	kJ/mol	355.50	NIST
ΔvapH	37.60	kJ/mol	378.00	NIST
ΔvapH	33.79	kJ/mol	392.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[132.02; 303.19]	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			1.15520e+01
Coefficient B			5.12040e-01
Coefficient C			-2.73800e-04
Coefficient D			5.34000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	132.02	J/mol×K	273.00	Calculated Property
Cp,gas	160.80	J/mol×K	353.78	Calculated Property
Cp,gas	186.74	J/mol×K	434.56	Calculated Property
Cp,gas	210.02	J/mol×K	515.33	Calculated Property
Cp,gas	230.80	J/mol×K	596.11	Calculated Property
Cp,gas	249.26	J/mol×K	676.89	Calculated Property
Cp,gas	265.56	J/mol×K	757.67	Calculated Property
Cp,gas	279.87	J/mol×K	838.44	Calculated Property
Cp,gas	292.35	J/mol×K	919.22	Calculated Property
Cp,gas	303.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[294.12; 412.42]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.56716e+01
Coefficient B			-3.75294e+03
Coefficient C			-5.01670e+01
Temperature range, min.			294.12
Temperature range, max.			412.42
Pvap	1.33	kPa	294.12	Calculated Property
Pvap	2.93	kPa	307.26	Calculated Property
Pvap	5.96	kPa	320.41	Calculated Property
Pvap	11.34	kPa	333.55	Calculated Property
Pvap	20.40	kPa	346.70	Calculated Property
Pvap	34.90	kPa	359.84	Calculated Property
Pvap	57.17	kPa	372.99	Calculated Property
Pvap	90.10	kPa	386.13	Calculated Property
Pvap	137.21	kPa	399.28	Calculated Property
Pvap	202.67	kPa	412.42	Calculated Property
Pvap	[9.58; 270.02]	kPa	[324.48; 431.57]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39047e+01
Coefficient B			-3.10231e+03
Coefficient C			-5.80780e+01
Reference			Osborn and Douslin, 1966
Temperature range, min.			324.48
Temperature range, max.			431.57
Pvap	9.58	kPa	324.48	Calculated Property
Pvap	15.76	kPa	336.38	Calculated Property
Pvap	24.89	kPa	348.28	Calculated Property
Pvap	37.92	kPa	360.18	Calculated Property
Pvap	55.96	kPa	372.08	Calculated Property
Pvap	80.27	kPa	383.97	Calculated Property
Pvap	112.25	kPa	395.87	Calculated Property
Pvap	153.43	kPa	407.77	Calculated Property
Pvap	205.44	kPa	419.67	Calculated Property
Pvap	270.02	kPa	431.57	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.