Chemical Properties of Propane, 1-(methylthio)- (CAS 3877-15-4)

InChI

InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3

InChI Key

ZOASGOXWEHUTKZ-UHFFFAOYSA-N

Formula

C4H10S

SMILES

CCCSC

Molecular Weight¹

90.19

CAS

3877-15-4

Other Names

• 1-(Methylthio)propane
• 2-Thiapentane
• METHYL N-PROPYL SULFIDE
• Methyl propyl sulfide
• Methyl propyl sulphide
• Sulfide, methyl propyl
• n-C3H7SCH3

• 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).
• 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
ΔfG°	15.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-84.02	kJ/mol	Joback Calculated Property
ΔfusH°	10.25	kJ/mol	Joback Calculated Property
ΔvapH°	[36.20; 36.31]	kJ/mol
ΔvapH°	36.31	kJ/mol	NIST
ΔvapH°	36.20	kJ/mol	NIST
ΔvapH°	36.30 ± 0.40	kJ/mol	NIST
IE	8.80 ± 0.15	eV	NIST
log10WS	-1.38		Crippen Calculated Property
logPoct/wat	1.759		Crippen Calculated Property
McVol	83.570	ml/mol	McGowan Calculated Property
Pc	3980.54	kPa	Joback Calculated Property
Inp	[701.00; 752.00]
Inp	715.00		NIST
Inp	706.00		NIST
Inp	715.00		NIST
Inp	715.00		NIST
Inp	718.00		NIST
Inp	723.00		NIST
Inp	727.00		NIST
Inp	Outlier 752.00		NIST
Inp	715.00		NIST
Inp	712.00		NIST
Inp	707.00		NIST
Inp	714.00		NIST
Inp	705.00		NIST
Inp	701.00		NIST
Inp	702.00		NIST
Inp	717.00		NIST
I	951.00		NIST
S°liquid	272.55	J/mol×K	NIST
Tboil	[367.00; 368.80]	K
Tboil	368.70	K	NIST
Tboil	368.70	K	NIST
Tboil	368.80 ± 0.30	K	NIST
Tboil	368.80 ± 0.30	K	NIST
Tboil	367.00 ± 3.00	K	NIST
Tc	574.10	K	NIST
Tfus	[160.17; 160.18]	K
Tfus	160.18 ± 0.06	K	NIST
Tfus	160.17 ± 0.10	K	NIST
Ttriple	160.17 ± 0.05	K	NIST
Vc	0.314	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.44; 182.04]	J/mol×K	[359.70; 550.75]
Cp,gas	135.44	J/mol×K	359.70	Joback Calculated Property
Cp,gas	143.93	J/mol×K	391.54	Joback Calculated Property
Cp,gas	152.12	J/mol×K	423.38	Joback Calculated Property
Cp,gas	160.03	J/mol×K	455.23	Joback Calculated Property
Cp,gas	167.65	J/mol×K	487.07	Joback Calculated Property
Cp,gas	174.99	J/mol×K	518.91	Joback Calculated Property
Cp,gas	182.04	J/mol×K	550.75	Joback Calculated Property
Cp,liquid	171.63	J/mol×K	298.15	NIST
ΔfusH	[9.91; 9.91]	kJ/mol	[160.17; 160.20]
ΔfusH	9.91	kJ/mol	160.17	NIST
ΔfusH	9.91	kJ/mol	160.20	NIST
ΔfusH	9.91	kJ/mol	160.20	NIST
ΔvapH	[32.08; 35.30]	kJ/mol	[328.00; 369.00]
ΔvapH	34.50 ± 0.10	kJ/mol	328.00	NIST
ΔvapH	35.30	kJ/mol	341.00	NIST
ΔvapH	33.40 ± 0.10	kJ/mol	347.00	NIST
ΔvapH	32.08	kJ/mol	368.70	NIST
ΔvapH	32.10 ± 0.10	kJ/mol	369.00	NIST
ΔfusS	61.88	J/mol×K	160.17	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[269.83; 393.44]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42307e+01
Coefficient B			-3.05990e+03
Coefficient C			-5.03700e+01
Temperature range, min.			269.83
Temperature range, max.			393.44
Pvap	1.33	kPa	269.83	Calculated Property
Pvap	3.03	kPa	283.56	Calculated Property
Pvap	6.29	kPa	297.30	Calculated Property
Pvap	12.08	kPa	311.03	Calculated Property
Pvap	21.74	kPa	324.77	Calculated Property
Pvap	37.00	kPa	338.50	Calculated Property
Pvap	59.98	kPa	352.24	Calculated Property
Pvap	93.24	kPa	365.97	Calculated Property
Pvap	139.71	kPa	379.71	Calculated Property
Pvap	202.65	kPa	393.44	Calculated Property
Pvap	[1.34; 3876.69]	kPa	[269.15; 563.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.08044e+01
Coefficient B			-6.94795e+03
Coefficient C			-9.86974e+00
Coefficient D			7.27846e-06
Temperature range, min.			269.15
Temperature range, max.			563.00
Pvap	1.34	kPa	269.15	Calculated Property
Pvap	8.10	kPa	301.80	Calculated Property
Pvap	32.35	kPa	334.45	Calculated Property
Pvap	96.70	kPa	367.10	Calculated Property
Pvap	234.81	kPa	399.75	Calculated Property
Pvap	489.82	kPa	432.40	Calculated Property
Pvap	913.22	kPa	465.05	Calculated Property
Pvap	1565.86	kPa	497.70	Calculated Property
Pvap	2521.99	kPa	530.35	Calculated Property
Pvap	3876.69	kPa	563.00	Calculated Property

Similar Compounds

Find more compounds similar to Propane, 1-(methylthio)-.

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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