Chemical Properties of Thiophene, 2-methyl- (CAS 554-14-3)

InChI

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

InChI Key

XQQBUAPQHNYYRS-UHFFFAOYSA-N

Formula

C5H6S

SMILES

Cc1cccs1

Molecular Weight¹

98.17

CAS

554-14-3

Other Names

• 2-Methylthiacyclopentadiene
• 2-Methylthiophene
• 2-methylthiacyclopentadiene (2-methylthiophene)

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• 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).
• ρ_l : Liquid Density (kg/m³).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	859.00	kJ/mol	NIST
BasG	826.50	kJ/mol	NIST
ΔcH°liquid	-3472.00 ± 0.75	kJ/mol	NIST
ΔfH°gas	84.35 ± 0.92	kJ/mol	NIST
ΔfH°liquid	44.60 ± 0.92	kJ/mol	NIST
ΔvapH°	[38.70; 39.80]	kJ/mol
ΔvapH°	38.91	kJ/mol	NIST
ΔvapH°	38.70	kJ/mol	NIST
ΔvapH°	39.80	kJ/mol	NIST
IE	[8.14; 8.63]	eV
IE	8.61	eV	NIST
IE	8.63 ± 0.05	eV	NIST
IE	8.14	eV	NIST
IE	8.59	eV	NIST
log10WS	-1.70		Crippen Calculated Property
logPoct/wat	2.057		Crippen Calculated Property
McVol	78.200	ml/mol	McGowan Calculated Property
Pc	4673.00	kPa	KDB
Inp	[745.00; 798.00]
Inp	770.00		NIST
Inp	770.00		NIST
Inp	770.00		NIST
Inp	797.00		NIST
Inp	773.00		NIST
Inp	797.00		NIST
Inp	Outlier 798.00		NIST
Inp	748.00		NIST
Inp	746.00		NIST
Inp	748.00		NIST
Inp	746.00		NIST
Inp	Outlier 798.00		NIST
Inp	775.00		NIST
Inp	745.00		NIST
Inp	748.00		NIST
Inp	745.00		NIST
Inp	748.00		NIST
Inp	787.00		NIST
Inp	776.00		NIST
Inp	780.00		NIST
Inp	775.00		NIST
Inp	771.00		NIST
Inp	771.00		NIST
Inp	753.00		NIST
Inp	776.00		NIST
Inp	777.00		NIST
Inp	761.00		NIST
Inp	774.00		NIST
Inp	765.00		NIST
Inp	770.00		NIST
Inp	755.00		NIST
Inp	793.00		NIST
Inp	758.00		NIST
Inp	754.00		NIST
Inp	758.00		NIST
Inp	745.00		NIST
Inp	756.00		NIST
Inp	767.00		NIST
Inp	758.00		NIST
Inp	774.00		NIST
Inp	788.00		NIST
Inp	787.00		NIST
Inp	780.00		NIST
Inp	770.00		NIST
Inp	753.00		NIST
Inp	749.00		NIST
Inp	752.00		NIST
Inp	776.00		NIST
Inp	795.00		NIST
Inp	767.00		NIST
Inp	780.00		NIST
Inp	750.00		NIST
Inp	750.00		NIST
Inp	750.00		NIST
Inp	750.00		NIST
Inp	775.00		NIST
Inp	780.00		NIST
Inp	773.00		NIST
Inp	773.00		NIST
Inp	745.00		NIST
Inp	748.00		NIST
Inp	775.00		NIST
Inp	771.00		NIST
Inp	772.00		NIST
Inp	752.00		NIST
Inp	762.00		NIST
Inp	763.00		NIST
Inp	755.00		NIST
Inp	757.00		NIST
Inp	Outlier 798.00		NIST
I	[1078.00; 1148.00]
I	1112.00		NIST
I	1094.00		NIST
I	1123.00		NIST
I	1085.00		NIST
I	1101.00		NIST
I	1085.00		NIST
I	1097.00		NIST
I	1102.00		NIST
I	1109.00		NIST
I	1120.00		NIST
I	1120.50		NIST
I	1095.00		NIST
I	1090.00		NIST
I	1093.00		NIST
I	1106.00		NIST
I	1097.00		NIST
I	1095.00		NIST
I	1102.00		NIST
I	1089.00		NIST
I	1092.00		NIST
I	1090.00		NIST
I	1082.00		NIST
I	1092.00		NIST
I	1078.00		NIST
I	1103.00		NIST
I	Outlier 1148.00		NIST
I	1103.00		NIST
I	1097.00		NIST
I	Outlier 1130.00		NIST
I	1097.00		NIST
I	1097.00		NIST
I	1100.00		NIST
I	1095.00		NIST
I	1093.00		NIST
I	1095.00		NIST
I	1098.00		NIST
I	1095.00		NIST
I	1098.00		NIST
I	1123.00		NIST
I	1090.00		NIST
S°liquid	218.49	J/mol×K	NIST
Tboil	[385.15; 386.00]	K
Tboil	385.20	K	KDB
Tboil	385.80	K	NIST
Tboil	385.70	K	NIST
Tboil	385.15 ± 1.50	K	NIST
Tboil	386.00 ± 0.30	K	NIST
Tc	[606.20; 606.20]	K
Tc	606.20	K	KDB
Tc	606.20	K	NIST
Tfus	[209.77; 209.80]	K
Tfus	209.80	K	KDB
Tfus	209.77 ± 0.06	K	NIST
Ttriple	[209.78; 209.79]	K
Ttriple	209.78	K	KDB
Ttriple	209.79 ± 0.05	K	NIST
Vc	0.279	m3/kmol	KDB
Zc	0.2590420		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	149.83	J/mol×K	298.15	NIST
Cp,solid	97.91	J/mol×K	199.70	NIST
ΔfusH	[9.47; 11.14]	kJ/mol	[207.79; 207.80]
ΔfusH	11.14	kJ/mol	207.79	NIST
ΔfusH	9.47	kJ/mol	207.80	NIST
ΔfusH	9.47	kJ/mol	207.80	NIST
ΔvapH	[33.90; 38.90]	kJ/mol	[343.00; 385.70]
ΔvapH	38.90	kJ/mol	343.00	NIST
ΔvapH	36.80	kJ/mol	353.00	NIST
ΔvapH	37.20	kJ/mol	357.50	NIST
ΔvapH	33.90	kJ/mol	385.70	KDB
ΔvapH	33.90	kJ/mol	385.70	NIST
Pvap	[69.87; 209.80]	kPa	[373.10; 413.15]
Pvap	69.87	kPa	373.10	Phase E...
Pvap	209.80	kPa	413.15	Phase E...
ρl	1020.89	kg/m3	293.10	KDB
ΔfusS	53.62	J/mol×K	207.79	NIST

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
283.15	100.00	1030.98
288.15	100.00	1025.61
293.15	100.00	1020.2
298.15	100.00	1014.79
303.15	100.00	1009.39
308.15	100.00	1003.95
313.15	100.00	998.5
318.15	100.00	993.03
323.15	100.00	987.55
328.15	100.00	982.01
333.15	100.00	976.49
338.15	100.00	970.87
283.15	2000.00	1032.44
288.15	2000.00	1027.12
293.15	2000.00	1021.76
298.15	2000.00	1016.39
303.15	2000.00	1011.03
308.15	2000.00	1005.62
313.15	2000.00	1000.23
318.15	2000.00	994.81
323.15	2000.00	989.38
328.15	2000.00	983.93
333.15	2000.00	978.46
338.15	2000.00	972.92
283.15	5000.00	1034.69
288.15	5000.00	1029.45
293.15	5000.00	1024.16
298.15	5000.00	1018.85
303.15	5000.00	1013.57
308.15	5000.00	1008.23
313.15	5000.00	1002.93
318.15	5000.00	997.59
323.15	5000.00	992.24
328.15	5000.00	986.87
333.15	5000.00	981.49
338.15	5000.00	976.06
283.15	7000.00	1036.18
288.15	7000.00	1030.97
293.15	7000.00	1025.73
298.15	7000.00	1020.48
303.15	7000.00	1015.23
308.15	7000.00	1009.96
313.15	7000.00	1004.7
318.15	7000.00	999.4
323.15	7000.00	994.11
328.15	7000.00	988.79
333.15	7000.00	983.47
338.15	7000.00	978.09
283.15	10000.00	1038.39
288.15	10000.00	1033.22
293.15	10000.00	1028.04
298.15	10000.00	1022.84
303.15	10000.00	1017.69
308.15	10000.00	1012.46
313.15	10000.00	1007.28
318.15	10000.00	1002.05
323.15	10000.00	996.84
328.15	10000.00	991.61
333.15	10000.00	986.36
338.15	10000.00	981.08
283.15	15000.00	1041.92
288.15	15000.00	1036.86
293.15	15000.00	1031.77
298.15	15000.00	1026.7
303.15	15000.00	1021.62
308.15	15000.00	1016.53
313.15	15000.00	1011.45
318.15	15000.00	1006.33
323.15	15000.00	1001.25
328.15	15000.00	996.12
333.15	15000.00	991.02
338.15	15000.00	985.87
283.15	20000.00	1045.36
288.15	20000.00	1040.39
293.15	20000.00	1035.39
298.15	20000.00	1030.4
303.15	20000.00	1025.42
308.15	20000.00	1020.43
313.15	20000.00	1015.45
318.15	20000.00	1010.45
323.15	20000.00	1005.47
328.15	20000.00	1000.47
333.15	20000.00	995.46
338.15	20000.00	990.45
283.15	25000.00	1048.69
288.15	25000.00	1043.79
293.15	25000.00	1038.88
298.15	25000.00	1033.98
303.15	25000.00	1029.11
308.15	25000.00	1024.2
313.15	25000.00	1019.32
318.15	25000.00	1014.42
323.15	25000.00	1009.52
328.15	25000.00	1004.64
333.15	25000.00	999.74
338.15	25000.00	994.85
283.15	30000.00	1051.93
288.15	30000.00	1047.1
293.15	30000.00	1042.27
298.15	30000.00	1037.45
303.15	30000.00	1032.66
308.15	30000.00	1027.84
313.15	30000.00	1023.04
318.15	30000.00	1018.23
323.15	30000.00	1013.45
328.15	30000.00	1008.65
333.15	30000.00	1003.86
338.15	30000.00	999.06
283.15	35000.00	1055.07
288.15	35000.00	1050.32
293.15	35000.00	1045.56
298.15	35000.00	1040.82
303.15	35000.00	1036.1
308.15	35000.00	1031.36
313.15	35000.00	1026.65
318.15	35000.00	1021.93
323.15	35000.00	1017.21
328.15	35000.00	1012.52
333.15	35000.00	1007.82
338.15	35000.00	1003.09
283.15	40000.00	1058.12
288.15	40000.00	1053.43
293.15	40000.00	1048.68
298.15	40000.00	1044.09
303.15	40000.00	1039.44
308.15	40000.00	1034.78
313.15	40000.00	1030.14
318.15	40000.00	1025.49
323.15	40000.00	1020.87
328.15	40000.00	1016.24
333.15	40000.00	1011.63
338.15	40000.00	1007.02
283.15	45000.00	1061.09
288.15	45000.00	1056.47
293.15	45000.00	1051.85
298.15	45000.00	1047.25
303.15	45000.00	1042.68
308.15	45000.00	1038.08
313.15	45000.00	1033.52
318.15	45000.00	1028.94
323.15	45000.00	1024.41
328.15	45000.00	1019.86
333.15	45000.00	1015.34
338.15	45000.00	1010.79
283.15	50000.00	1063.97
288.15	50000.00	1059.42
293.15	50000.00	1054.87
298.15	50000.00	1050.33
303.15	50000.00	1045.81
308.15	50000.00	1041.29
313.15	50000.00	1036.79
318.15	50000.00	1032.3
323.15	50000.00	1027.81
328.15	50000.00	1023.37
333.15	50000.00	1018.9
338.15	50000.00	1014.44
283.15	55000.00	1066.8
288.15	55000.00	1062.27
293.15	55000.00	1057.79
298.15	55000.00	1053.31
303.15	55000.00	1048.89
308.15	55000.00	1044.4
313.15	55000.00	1039.99
318.15	55000.00	1035.54
323.15	55000.00	1031.14
328.15	55000.00	1026.73
333.15	55000.00	1022.36
338.15	55000.00	1017.97
283.15	60000.00	1069.53
288.15	60000.00	1065.07
293.15	60000.00	1060.64
298.15	60000.00	1056.23
303.15	60000.00	1051.84
308.15	60000.00	1047.43
313.15	60000.00	1043.07
318.15	60000.00	1038.69
323.15	60000.00	1034.36
328.15	60000.00	1030.01
333.15	60000.00	1025.71
338.15	60000.00	1021.38
283.15	65000.00	1072.21
288.15	65000.00	1067.79
293.15	65000.00	1063.42
298.15	65000.00	1059.07
303.15	65000.00	1054.72
308.15	65000.00	1050.39
313.15	65000.00	1046.08
318.15	65000.00	1041.75
323.15	65000.00	1037.48
328.15	65000.00	1033.2
333.15	65000.00	1028.94
338.15	65000.00	1024.7
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[278.54; 412.11]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47469e+01
Coefficient B			-3.62706e+03
Coefficient C			-2.76980e+01
Temperature range, min.			278.54
Temperature range, max.			412.11
Pvap	1.33	kPa	278.54	Calculated Property
Pvap	2.99	kPa	293.38	Calculated Property
Pvap	6.16	kPa	308.22	Calculated Property
Pvap	11.79	kPa	323.06	Calculated Property
Pvap	21.21	kPa	337.90	Calculated Property
Pvap	36.17	kPa	352.75	Calculated Property
Pvap	58.89	kPa	367.59	Calculated Property
Pvap	92.02	kPa	382.43	Calculated Property
Pvap	138.75	kPa	397.27	Calculated Property
Pvap	202.67	kPa	412.11	Calculated Property
Pvap	[1.36; 4854.29]	kPa	[282.15; 610.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.21177e+01
Coefficient B			-6.91971e+03
Coefficient C			-8.45277e+00
Coefficient D			5.17389e-06
Temperature range, min.			282.15
Temperature range, max.			610.00
Pvap	1.36	kPa	282.15	Calculated Property
Pvap	9.04	kPa	318.58	Calculated Property
Pvap	38.17	kPa	355.01	Calculated Property
Pvap	118.05	kPa	391.43	Calculated Property
Pvap	292.49	kPa	427.86	Calculated Property
Pvap	616.97	kPa	464.29	Calculated Property
Pvap	1155.75	kPa	500.72	Calculated Property
Pvap	1981.72	kPa	537.14	Calculated Property
Pvap	3179.82	kPa	573.57	Calculated Property
Pvap	4854.29	kPa	610.00	Calculated Property

Similar Compounds

Find more compounds similar to Thiophene, 2-methyl-.

Mixtures

• 1-Octene + Thiophene, 2-methyl-
• 1,2-Ethanediol + Thiophene, 2-methyl- + Tetrahexylammonium bromide
• Thiophene, 2-methyl- + Glycerin + Tetrahexylammonium bromide

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Phase equilibria study of binary systems comprising an (ionic liquid + hydrocarbon)
• 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
• Phase Equilibria on Four Binary Systems: 1,2-Dichloroethane + trans-1,2-Dichloroethylene, 1-Octene + 2-Methyl Thiophene, 2-Ethyl Thiophene + 2,2,4-Trimethylpentane, and Cyclopropanecarbonitrile + Water
• KDB
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.