Chemical Properties of Thiophene, 3-methyl- (CAS 616-44-4)

InChI

InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3

InChI Key

QENGPZGAWFQWCZ-UHFFFAOYSA-N

Formula

C5H6S

SMILES

Cc1ccsc1

Molecular Weight¹

98.17

CAS

616-44-4

Other Names

• .beta.-methylthiophene
• 3-Thiotolene
• 3-methylthiophene
• Methyl-3-thiophene
• «beta»-Methylthiophene

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (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 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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-3470.40 ± 0.71	kJ/mol	NIST
ΔfH°gas	82.59 ± 0.92	kJ/mol	NIST
ΔfH°liquid	43.05 ± 0.88	kJ/mol	NIST
ΔvapH°	[39.46; 39.50]	kJ/mol
ΔvapH°	39.46	kJ/mol	NIST
ΔvapH°	39.50	kJ/mol	NIST
ΔvapH°	39.50	kJ/mol	NIST
ΔvapH°	39.50	kJ/mol	NIST
IE	[8.40; 8.84]	eV
IE	8.84	eV	NIST
IE	8.72	eV	NIST
IE	8.40	eV	NIST
IE	8.70	eV	NIST
log10WS	-2.39		Aq. Solubility Prediction
logPoct/wat	2.057		Crippen Calculated Property
McVol	78.200	ml/mol	McGowan Calculated Property
Pc	4788.00	kPa	KDB
Inp	[755.00; 811.00]
Inp	776.00		NIST
Inp	775.00		NIST
Inp	775.00		NIST
Inp	807.00		NIST
Inp	807.00		NIST
Inp	786.00		NIST
Inp	755.00		NIST
Inp	763.00		NIST
Inp	805.00		NIST
Inp	805.00		NIST
Inp	774.00		NIST
Inp	770.00		NIST
Inp	783.00		NIST
Inp	783.00		NIST
Inp	760.00		NIST
Inp	768.00		NIST
Inp	775.00		NIST
Inp	759.00		NIST
Inp	782.00		NIST
Inp	794.00		NIST
Inp	795.00		NIST
Inp	784.00		NIST
Inp	779.00		NIST
Inp	760.00		NIST
Inp	756.00		NIST
Inp	759.00		NIST
Inp	788.00		NIST
Inp	779.00		NIST
Inp	Outlier 811.00		NIST
Inp	790.00		NIST
Inp	786.00		NIST
Inp	756.00		NIST
Inp	757.00		NIST
Inp	756.00		NIST
Inp	757.00		NIST
Inp	786.00		NIST
Inp	788.00		NIST
Inp	794.00		NIST
Inp	767.00		NIST
Inp	780.00		NIST
Inp	772.00		NIST
Inp	759.00		NIST
Inp	773.00		NIST
Inp	776.00		NIST
Inp	782.00		NIST
I	[1078.00; 1136.00]
I	1136.00		NIST
I	1106.00		NIST
I	1115.00		NIST
I	Outlier 1078.00		NIST
I	1099.00		NIST
I	1114.00		NIST
I	1124.00		NIST
I	1121.00		NIST
I	1117.00		NIST
I	1130.00		NIST
I	1120.00		NIST
I	1101.00		NIST
I	1127.00		NIST
I	1110.00		NIST
I	1127.00		NIST
I	1130.00		NIST
I	1123.00		NIST
I	1120.00		NIST
I	1123.00		NIST
I	1127.00		NIST
I	1123.00		NIST
I	1127.00		NIST
I	1120.00		NIST
I	1120.00		NIST
I	1101.00		NIST
I	1123.00		NIST
I	1127.00		NIST
I	1115.00		NIST
I	1121.00		NIST
I	1136.00		NIST
Tboil	[388.35; 388.60]	K
Tboil	388.35	K	Isobaric vapor-liquid equilibrium for four binary systems of 3-methylthiophene
Tboil	388.35	K	Isobaric vapor-liquid equilibrium for systems containing sulfur compounds
Tboil	388.60	K	KDB
Tboil	388.60	K	NIST
Tboil	388.60	K	NIST
Tboil	388.60 ± 0.30	K	NIST
Tc	[607.30; 610.80]	K
Tc	607.30	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tc	610.80	K	KDB
Tc	610.80	K	NIST
Tfus	[204.20; 204.21]	K
Tfus	204.20	K	KDB
Tfus	204.21 ± 0.06	K	NIST
Ttriple	[204.18; 204.19]	K
Ttriple	204.18	K	KDB
Ttriple	204.19 ± 0.02	K	NIST
Ttriple	204.19 ± 0.02	K	NIST
Vc	0.275	m3/kmol	KDB
Zc	0.2590810		KDB

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[10.54; 10.54]	kJ/mol	[204.20; 204.20]
ΔfusH	10.54	kJ/mol	204.20	NIST
ΔfusH	10.54	kJ/mol	204.20	NIST
ΔvapH	[34.24; 39.50]	kJ/mol	[329.00; 388.60]
ΔvapH	39.50	kJ/mol	329.00	NIST
ΔvapH	39.50	kJ/mol	329.00	NIST
ΔvapH	37.40	kJ/mol	353.00	NIST
ΔvapH	37.30	kJ/mol	360.50	NIST
ΔvapH	36.80	kJ/mol	362.00	NIST
ΔvapH	37.50	kJ/mol	363.00	NIST
ΔvapH	34.25	kJ/mol	388.60	KDB
ΔvapH	34.24	kJ/mol	388.60	NIST
n0	[1.51720; 1.51720]		[298.15; 298.15]
n0	1.51720		298.15	Phase equilibria on four binary systems containing 3-methylthiophene
n0	1.51720		298.15	Phase equilibria of binary systems of 3-methylthiophene with four different hydrocarbons
ρl	1020.89	kg/m3	293.10	KDB

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	387.20	K	98.40	NIST

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
283.15	100.00	1031.82
288.15	100.00	1026.57
293.15	100.00	1021.31
298.15	100.00	1016.0
303.15	100.00	1010.72
308.15	100.00	1005.4
313.15	100.00	1000.05
318.15	100.00	994.7
323.15	100.00	989.3
328.15	100.00	983.88
333.15	100.00	978.47
338.15	100.00	972.98
283.15	2000.00	1033.26
288.15	2000.00	1028.05
293.15	2000.00	1022.81
298.15	2000.00	1017.57
303.15	2000.00	1012.32
308.15	2000.00	1007.04
313.15	2000.00	1001.76
318.15	2000.00	996.44
323.15	2000.00	991.1
328.15	2000.00	985.74
333.15	2000.00	980.39
338.15	2000.00	974.96
283.15	5000.00	1035.47
288.15	5000.00	1030.34
293.15	5000.00	1025.16
298.15	5000.00	1019.98
303.15	5000.00	1014.81
308.15	5000.00	1009.61
313.15	5000.00	1004.39
318.15	5000.00	999.15
323.15	5000.00	993.9
328.15	5000.00	988.63
333.15	5000.00	983.35
338.15	5000.00	978.01
283.15	7000.00	1036.93
288.15	7000.00	1031.84
293.15	7000.00	1026.7
298.15	7000.00	1021.56
303.15	7000.00	1016.43
308.15	7000.00	1011.27
313.15	7000.00	1006.11
318.15	7000.00	1000.93
323.15	7000.00	995.72
328.15	7000.00	990.51
333.15	7000.00	985.3
338.15	7000.00	980.02
283.15	10000.00	1039.07
288.15	10000.00	1034.03
293.15	10000.00	1028.95
298.15	10000.00	1023.89
303.15	10000.00	1018.83
308.15	10000.00	1013.72
313.15	10000.00	1008.64
318.15	10000.00	1003.52
323.15	10000.00	998.41
328.15	10000.00	993.26
333.15	10000.00	988.13
338.15	10000.00	982.95
283.15	15000.00	1042.56
288.15	15000.00	1037.61
293.15	15000.00	1032.61
298.15	15000.00	1027.64
303.15	15000.00	1022.7
308.15	15000.00	1017.69
313.15	15000.00	1012.71
318.15	15000.00	1007.7
323.15	15000.00	1002.71
328.15	15000.00	997.7
333.15	15000.00	992.67
338.15	15000.00	987.63
283.15	20000.00	1045.93
288.15	20000.00	1041.07
293.15	20000.00	1036.16
298.15	20000.00	1031.29
303.15	20000.00	1026.42
308.15	20000.00	1021.53
313.15	20000.00	1016.63
318.15	20000.00	1011.74
323.15	20000.00	1006.85
328.15	20000.00	1001.93
333.15	20000.00	997.03
338.15	20000.00	992.12
283.15	25000.00	1049.2
288.15	25000.00	1044.41
293.15	25000.00	1039.6
298.15	25000.00	1034.81
303.15	25000.00	1030.01
308.15	25000.00	1025.22
313.15	25000.00	1020.43
318.15	25000.00	1015.6
323.15	25000.00	1010.83
328.15	25000.00	1006.0
333.15	25000.00	1001.22
338.15	25000.00	996.41
283.15	30000.00	1052.37
288.15	30000.00	1047.65
293.15	30000.00	1042.92
298.15	30000.00	1038.2
303.15	30000.00	1033.5
308.15	30000.00	1028.73
313.15	30000.00	1024.08
318.15	30000.00	1019.35
323.15	30000.00	1014.66
328.15	30000.00	1009.94
333.15	30000.00	1005.22
338.15	30000.00	1000.53
283.15	35000.00	1055.46
288.15	35000.00	1050.8
293.15	35000.00	1046.15
298.15	35000.00	1041.52
303.15	35000.00	1036.87
308.15	35000.00	1032.24
313.15	35000.00	1027.61
318.15	35000.00	1022.99
323.15	35000.00	1018.35
328.15	35000.00	1013.73
333.15	35000.00	1009.12
338.15	35000.00	1004.49
283.15	40000.00	1058.46
288.15	40000.00	1053.86
293.15	40000.00	1049.27
298.15	40000.00	1044.71
303.15	40000.00	1040.16
308.15	40000.00	1035.59
313.15	40000.00	1031.05
318.15	40000.00	1026.48
323.15	40000.00	1021.93
328.15	40000.00	1017.38
333.15	40000.00	1012.87
338.15	40000.00	1008.33
283.15	45000.00	1061.37
288.15	45000.00	1056.84
293.15	45000.00	1052.31
298.15	45000.00	1047.82
303.15	45000.00	1043.34
308.15	45000.00	1038.84
313.15	45000.00	1034.35
318.15	45000.00	1029.86
323.15	45000.00	1025.4
328.15	45000.00	1020.94
333.15	45000.00	1016.49
338.15	45000.00	1012.04
283.15	50000.00	1064.22
288.15	50000.00	1059.74
293.15	50000.00	1055.28
298.15	50000.00	1050.84
303.15	50000.00	1046.42
308.15	50000.00	1041.98
313.15	50000.00	1037.58
318.15	50000.00	1033.15
323.15	50000.00	1028.76
328.15	50000.00	1024.36
333.15	50000.00	1020.0
338.15	50000.00	1015.62
283.15	55000.00	1066.97
288.15	55000.00	1062.56
293.15	55000.00	1058.15
298.15	55000.00	1053.78
303.15	55000.00	1049.41
308.15	55000.00	1045.05
313.15	55000.00	1040.71
318.15	55000.00	1036.33
323.15	55000.00	1032.03
328.15	55000.00	1027.68
333.15	55000.00	1023.38
338.15	55000.00	1019.08
283.15	60000.00	1069.67
288.15	60000.00	1065.32
293.15	60000.00	1060.96
298.15	60000.00	1056.65
303.15	60000.00	1052.33
308.15	60000.00	1048.03
313.15	60000.00	1043.73
318.15	60000.00	1039.44
323.15	60000.00	1035.18
328.15	60000.00	1030.89
333.15	60000.00	1026.67
338.15	60000.00	1022.44
283.15	65000.00	1072.32
288.15	65000.00	1068.01
293.15	65000.00	1063.7
298.15	65000.00	1059.43
303.15	65000.00	1055.16
308.15	65000.00	1050.91
313.15	65000.00	1046.69
318.15	65000.00	1042.45
323.15	65000.00	1038.24
328.15	65000.00	1034.03
333.15	65000.00	1029.88
338.15	65000.00	1025.7
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[282.44; 414.79]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.45884e+01
Coefficient B			-3.49514e+03
Coefficient C			-3.80360e+01
Temperature range, min.			282.44
Temperature range, max.			414.79
Pvap	1.33	kPa	282.44	Calculated Property
Pvap	3.00	kPa	297.15	Calculated Property
Pvap	6.20	kPa	311.85	Calculated Property
Pvap	11.87	kPa	326.56	Calculated Property
Pvap	21.37	kPa	341.26	Calculated Property
Pvap	36.42	kPa	355.97	Calculated Property
Pvap	59.21	kPa	370.67	Calculated Property
Pvap	92.38	kPa	385.38	Calculated Property
Pvap	139.02	kPa	400.08	Calculated Property
Pvap	202.63	kPa	414.79	Calculated Property
Pvap	[1.34; 4952.72]	kPa	[284.15; 615.00]	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			7.19136e+01
Coefficient B			-6.97496e+03
Coefficient C			-8.40512e+00
Coefficient D			5.04996e-06
Coefficient E			0.00000e+00
Temperature range, min.			284.15
Temperature range, max.			615.00
Pvap	1.34	kPa	284.15	Calculated Property
Pvap	8.95	kPa	320.91	Calculated Property
Pvap	38.08	kPa	357.67	Calculated Property
Pvap	118.46	kPa	394.43	Calculated Property
Pvap	294.84	kPa	431.19	Calculated Property
Pvap	624.18	kPa	467.96	Calculated Property
Pvap	1172.62	kPa	504.72	Calculated Property
Pvap	2015.27	kPa	541.48	Calculated Property
Pvap	3239.61	kPa	578.24	Calculated Property
Pvap	4952.72	kPa	615.00	Calculated Property
Pvap	[15.43; 65.44]	kPa	[333.40; 373.50]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53474e+01
Coefficient B			-3.90868e+03
Coefficient C			-2.34560e+01
Reference			Eon, Pommier, et al., 1971
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			333.40
Temperature range, max.			373.50
Pvap	15.43	kPa	333.40	Calculated Property
Pvap	18.45	kPa	337.86	Calculated Property
Pvap	21.95	kPa	342.31	Calculated Property
Pvap	25.99	kPa	346.77	Calculated Property
Pvap	30.64	kPa	351.22	Calculated Property
Pvap	35.95	kPa	355.68	Calculated Property
Pvap	42.01	kPa	360.13	Calculated Property
Pvap	48.88	kPa	364.59	Calculated Property
Pvap	56.67	kPa	369.04	Calculated Property
Pvap	65.44	kPa	373.50	Calculated Property

Similar Compounds

Find more compounds similar to Thiophene, 3-methyl-.

Mixtures

• Thiophene, 3-methyl- + Pentane, 2,2,4-trimethyl-
• Thiophene, 3-methyl- + 1-Pentene, 2,4,4-trimethyl-
• Thiophene, 3-methyl- + Cyclohexane
• Thiophene, 3-methyl- + 1-Hexene
• Thiophene, 3-methyl- + Pentane, 2-methyl-
• Thiophene, 3-methyl- + n-Hexane
• Thiophene, 3-methyl- + Cyclopentane, methyl-
• Thiophene, 3-methyl- + Cyclohexane, methyl-
• Thiophene, 3-methyl- + 1-Butene, 2,3-dimethyl-
• Thiophene, 3-methyl- + 1,2-Ethanediol + Tetrahexylammonium bromide
• Thiophene, 3-methyl- + Glycerin + Tetrahexylammonium bromide
• Thiophene, 3-methyl- + Toluene
• Thiophene, 3-methyl- + o-Xylene
• Thiophene, 3-methyl- + 1,2,4-Trimethylbenzene
• Thiophene, 3-methyl- + 2-Butene, 2,3-dimethyl-
• Thiophene, 3-methyl- + Heptane
• Thiophene, 3-methyl- + Butane, 2-methyl-

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Phase equilibria on four binary systems containing 3-methylthiophene
• Phase equilibria of binary systems of 3-methylthiophene with four different hydrocarbons
• Phase equilibria on five binary systems containing 1-butanethiol and 3-methylthiophene in hydrocarbons
• Isobaric vapor-liquid equilibrium for four binary systems of 3-methylthiophene
• Isobaric vapor-liquid equilibrium for systems containing sulfur compounds
• Densities at high pressures and derived properties of thiophenes
• Removal of 2- and 3-methylthiophene from their mixtures with n-heptane using tetrahexylammonium bromide-based deep eutectic solvents as extractive desulfurization agents
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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