Chemical Properties of 2-Butanethiol (CAS 513-53-1)

InChI

InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChI Key

LOCHFZBWPCLPAN-UHFFFAOYSA-N

Formula

C4H10S

SMILES

CCC(C)S

Molecular Weight¹

90.19

CAS

513-53-1

Other Names

• 1-Methyl-1-propanethiol
• 2-Butyl mercaptan
• 2-Butylthiol
• 2-MERCAPTOBUTANE
• NSC 78417
• SEC-BUTYL MERCAPTAN
• SEC-BUTYL THIOL
• Secondary butylmercaptan
• butane-2-thiol
• sec-Butanethiol
• sec-Butyl thioalcohol
• sec-C4H9SH

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fusH : Enthalpy of fusion at a given temperature (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 : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	813.00	kJ/mol	NIST
BasG	781.70	kJ/mol	NIST
ΔcH°liquid	-3474.60 ± 0.71	kJ/mol	NIST
ΔfG°	9.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-96.11 ± 0.79	kJ/mol	NIST
ΔfH°liquid	-131.00 ± 0.88	kJ/mol	NIST
ΔfusH°	6.63	kJ/mol	Joback Calculated Property
ΔvapH°	[34.00; 34.90]	kJ/mol
ΔvapH°	34.08	kJ/mol	NIST
ΔvapH°	34.10	kJ/mol	NIST
ΔvapH°	34.90	kJ/mol	NIST
ΔvapH°	34.00	kJ/mol	NIST
IE	9.10	eV	NIST
log10WS	-1.68		Crippen Calculated Property
logPoct/wat	1.715		Crippen Calculated Property
McVol	83.570	ml/mol	McGowan Calculated Property
Pc	4271.86	kPa	Joback Calculated Property
Inp	[647.00; 688.80]
Inp	677.20		NIST
Inp	688.80		NIST
Inp	669.40		NIST
Inp	672.60		NIST
Inp	679.00		NIST
Inp	647.00		NIST
Inp	651.00		NIST
Inp	681.00		NIST
Inp	679.00		NIST
Inp	677.00		NIST
Inp	669.00		NIST
Inp	673.00		NIST
Inp	650.00		NIST
Inp	656.00		NIST
Inp	681.00		NIST
Inp	677.00		NIST
I	887.00		NIST
S°liquid	271.42	J/mol×K	NIST
Tboil	310.55	K	KDB
Tc	554.00	K	NIST
Tfus	[108.20; 133.01]	K
Tfus	133.01	K	KDB
Tfus	108.20 ± 0.30	K	NIST
Ttriple	[133.01; 133.02]	K
Ttriple	133.02 ± 0.06	K	NIST
Ttriple	133.01 ± 0.06	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]
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	171.20	J/mol×K	298.15	NIST
ΔfusH	[6.48; 6.48]	kJ/mol	[133.00; 133.02]
ΔfusH	6.48	kJ/mol	133.00	NIST
ΔfusH	6.48	kJ/mol	133.00	NIST
ΔfusH	6.48	kJ/mol	133.02	NIST
ΔvapH	[30.59; 33.20]	kJ/mol	[318.00; 358.10]
ΔvapH	32.90 ± 0.10	kJ/mol	318.00	NIST
ΔvapH	32.30 ± 0.10	kJ/mol	329.00	NIST
ΔvapH	31.80 ± 0.10	kJ/mol	337.00	NIST
ΔvapH	33.20	kJ/mol	352.50	NIST
ΔvapH	30.60 ± 0.10	kJ/mol	358.00	NIST
ΔvapH	30.59	kJ/mol	358.10	NIST
ΔfusS	48.69	J/mol×K	133.02	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[266.90; 379.86]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.53717e+01
Coefficient B			-3.41192e+03
Coefficient C			-4.07100e+01
Temperature range, min.			266.90
Temperature range, max.			379.86
Pvap	1.33	kPa	266.90	Calculated Property
Pvap	2.95	kPa	279.45	Calculated Property
Pvap	6.01	kPa	292.00	Calculated Property
Pvap	11.47	kPa	304.55	Calculated Property
Pvap	20.64	kPa	317.10	Calculated Property
Pvap	35.29	kPa	329.66	Calculated Property
Pvap	57.69	kPa	342.21	Calculated Property
Pvap	90.68	kPa	354.76	Calculated Property
Pvap	137.67	kPa	367.31	Calculated Property
Pvap	202.65	kPa	379.86	Calculated Property
Pvap	[2.83e-08; 3903.05]	kPa	[133.02; 554.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.48816e+01
Coefficient B			-6.10288e+03
Coefficient C			-7.45743e+00
Coefficient D			4.93210e-06
Temperature range, min.			133.02
Temperature range, max.			554.00
Pvap	2.83e-08	kPa	133.02	Calculated Property
Pvap	4.91e-04	kPa	179.80	Calculated Property
Pvap	0.11	kPa	226.57	Calculated Property
Pvap	2.95	kPa	273.35	Calculated Property
Pvap	27.20	kPa	320.12	Calculated Property
Pvap	130.98	kPa	366.90	Calculated Property
Pvap	420.37	kPa	413.67	Calculated Property
Pvap	1035.49	kPa	460.45	Calculated Property
Pvap	2135.88	kPa	507.22	Calculated Property
Pvap	3903.05	kPa	554.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanethiol.

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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