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

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-Butyl thioalcohol
• n-Butylmercaptan
• n-Butylthiol
• n-C4H9SH
• n-butanethiol
• n-butyl mercaptan

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (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_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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : 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).
• γ : Surface Tension (N/m).
• 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).
• V_COSTALD : COSTALD Characteristic Volume (m³/kmol).
• ω_SRK : SRK acentric factor.
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2734		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
PAff	801.70	kJ/mol	NIST
BasG	770.50	kJ/mol	NIST
ΔfG°	12.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-79.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.16	kJ/mol	Joback Calculated Property
ΔvapH°	[36.50; 36.70]	kJ/mol
ΔvapH°	36.70	kJ/mol	NIST
ΔvapH°	36.50	kJ/mol	NIST
ΔvapH°	36.60 ± 0.40	kJ/mol	NIST
ΔvapH°	36.60 ± 0.40	kJ/mol	NIST
IE	[9.14; 9.15]	eV
IE	9.14 ± 0.01	eV	NIST
IE	9.15	eV	NIST
IE	9.14 ± 0.02	eV	NIST
log10WS	[-2.18; -2.18]
log10WS	-2.18		Aq. Solubility Prediction
log10WS	-2.18		Estimated Solubility
logPoct/wat	1.716		Crippen Calculated Property
McVol	83.570	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	2		KDB
Pc	[4000.00; 4002.34]	kPa
Pc	4000.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value
Pc	4002.34	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ρc	277.78 ± 6.31	kg/m3	NIST
Inp	[673.00; 742.00]
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
Ip	[919.00; 960.00]
Ip	938.00		NIST
Ip	960.00		NIST
Ip	919.00		NIST
Ip	944.00		NIST
Ip	938.00		NIST
Ip	944.00		NIST
S°liquid	275.98	J/mol×K	NIST
Tboil	[369.00; 372.00]	K
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
Tc	570.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value
Tc	570.10	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	570.10	K	KDB
Tc	570.10 ± 0.40	K	NIST
Tc	569.20	K	NIST
Tfus	[157.03; 157.48]	K
Tfus	157.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	157.40	K	KDB
Tfus	157.23	K	Aq. Solubility Prediction
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	[154.48; 157.47]	K
Ttriple	154.48	K	Staveley, Lobo and Calado (1981), triple points Compiled value
Ttriple	157.46	K	KDB
Ttriple	157.47 ± 0.05	K	NIST
Ttriple	157.47 ± 0.05	K	NIST
Vc	[0.324; 0.324]	m3/kmol
Vc	0.324	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value
Vc	0.324	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.324	m3/kmol	KDB
VCOSTALD	0.31	m3/kmol	Hankinson and Thomson (1979), COSTALD parameters Compiled value
ωSRK	0.28		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zc	0.2730000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value
Zra	0.26		Hankinson and Thomson (1979), COSTALD parameters Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[171.39; 172.30]	J/mol×K	[298.15; 300.00]
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]
ΔfusH	10.46	kJ/mol	157.47	NIST
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]
ΔvapH	34.70 ± 0.10	kJ/mol	330.00	NIST
ΔvapH	34.70 ± 0.10	kJ/mol	330.00	NIST
ΔvapH	33.60 ± 0.10	kJ/mol	350.00	NIST
ΔvapH	33.60 ± 0.10	kJ/mol	350.00	NIST
ΔvapH	35.00	kJ/mol	366.00	NIST
ΔvapH	35.00	kJ/mol	366.00	NIST
ΔvapH	32.20 ± 0.10	kJ/mol	371.00	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]
Pvap	23.10	kPa	328.08	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
Pvap	31.40	kPa	336.10	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
Pvap	40.90	kPa	343.41	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
Pvap	52.10	kPa	350.44	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
Pvap	61.90	kPa	355.65	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
Pvap	72.60	kPa	360.57	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
Pvap	81.90	kPa	364.39	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
Pvap	91.60	kPa	368.05	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
Pvap	100.50	kPa	371.04	Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
ΔfusS	[66.43; 66.43]	J/mol×K	[157.47; 157.47]
ΔfusS	66.43	J/mol×K	157.47	NIST
ΔfusS	66.43	J/mol×K	157.47	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[111.12; 251.06]	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			1.41430e+01
Coefficient B			4.11120e-01
Coefficient C			-2.16200e-04
Coefficient D			4.20000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	111.12	J/mol×K	273.00	Calculated Property
Cp,gas	134.39	J/mol×K	353.78	Calculated Property
Cp,gas	155.42	J/mol×K	434.56	Calculated Property
Cp,gas	174.34	J/mol×K	515.33	Calculated Property
Cp,gas	191.29	J/mol×K	596.11	Calculated Property
Cp,gas	206.39	J/mol×K	676.89	Calculated Property
Cp,gas	219.79	J/mol×K	757.67	Calculated Property
Cp,gas	231.61	J/mol×K	838.44	Calculated Property
Cp,gas	241.99	J/mol×K	919.22	Calculated Property
Cp,gas	251.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[277.69; 393.34]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54429e+01
Coefficient B			-3.53467e+03
Coefficient C			-4.44580e+01
Temperature range, min.			277.69
Temperature range, max.			393.34
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 Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.14838e+01
Coefficient B			-7.01146e+03
Coefficient C			-9.97282e+00
Coefficient D			7.38659e-06
Coefficient E			0.00000e+00
Temperature range, min.			157.46
Temperature range, max.			569.00
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
Pvap	[19.99; 270.34]	kPa	[324.60; 408.82]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39363e+01
Coefficient B			-2.94965e+03
Coefficient C			-5.50000e+01
Reference			Osborn and Douslin, 1966
Temperature range, min.			324.60
Temperature range, max.			408.82
Pvap	19.99	kPa	324.60	Calculated Property
Pvap	28.86	kPa	333.96	Calculated Property
Pvap	40.68	kPa	343.32	Calculated Property
Pvap	56.11	kPa	352.67	Calculated Property
Pvap	75.89	kPa	362.03	Calculated Property
Pvap	100.83	kPa	371.39	Calculated Property
Pvap	131.79	kPa	380.75	Calculated Property
Pvap	169.71	kPa	390.10	Calculated Property
Pvap	215.55	kPa	399.46	Calculated Property
Pvap	270.34	kPa	408.82	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.02]	N/m	[157.15; 371.65]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			5.92637e-02
Coefficient B			-1.14200e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			157.15
Temperature range, max.			371.65
γ	0.04	N/m	157.15	Calculated Property
γ	0.04	N/m	180.98	Calculated Property
γ	0.04	N/m	204.82	Calculated Property
γ	0.03	N/m	228.65	Calculated Property
γ	0.03	N/m	252.48	Calculated Property
γ	0.03	N/m	276.32	Calculated Property
γ	0.02	N/m	300.15	Calculated Property
γ	0.02	N/m	323.98	Calculated Property
γ	0.02	N/m	347.82	Calculated Property
γ	0.02	N/m	371.65	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanethiol.

Mixtures

• 1-Butanethiol + Water
• Cyclopentane, methyl- + 1-Butanethiol
• 1-Butanethiol + Pentane, 2,2,4-trimethyl-
• 1-Butanethiol + Octane + Thiophene, tetrahydro-, 1,1-dioxide
• 1-Butanethiol + Methyldiethanolamine + Water
• 1-Butanethiol + Propyl mercaptan + Methane

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 ChEDL chemicals 1.5.2, from Tsonopoulos, C.; Ambrose, D. Vapor-Liquid Critical Properties of Elements and Compounds. 8. Organic Sulfur, Silicon, and Tin Compounds (C + H + S, Si, and Sn). J. Chem. Eng. Data 2001, 46, 480-485.
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Staveley, Lobo and Calado (1981), triple points ChEDL chemicals 1.5.2, from Staveley, L. A. K.; Lobo, L. Q.; Calado, J. C. G. Triple-Points of Low Melting Substances and Their Use in Cryogenic Work. Cryogenics 1981, 21, 131-144.
• Cheméo Relay (1.0)
• Crippen Method
• Infinite dilution activity coefficient measurements by inert gas stripping method
• Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
• Phase Equilibrium Measurements and Modeling of 1-Propanethiol +1-Butanethiol + CH4 in Methane Ternary System at 303, 336, and 368 K and Pressure Up to 9 MPa
• Measurement of Henry s Law Constants and Infinite Dilution Activity Coefficients of Propyl Mercaptan, Butyl Mercaptan, and Dimethyl Sulfide in Methyldiethanolamine (1) + Water (2) with w1 ) 0.50 Using a Gas Stripping Technique
• Liquid-Liquid Equilibria of Ternary Systems Sulfide + Octane + Solvents at Different Temperatures
• Measurement through a Gas Stripping Technique of Henry's Law Constants and Infinite Dilution Activity Coefficients of Propyl Mercaptan, Butyl Mercaptan, and Dimethyl Sulfide in Methyldiethanolamine (1) + Water (2) with w1 = 0.25 and 0.35
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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