Chemical Properties of Thiophene, 2,5-dimethyl- (CAS 638-02-8)

InChI

InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3

InChI Key

GWQOOADXMVQEFT-UHFFFAOYSA-N

Formula

C6H8S

SMILES

Cc1ccc(C)s1

Molecular Weight¹

112.19

CAS

638-02-8

Other Names

• 2,5-dimethylthiophene

• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• 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).
• 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.
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	40.20 ± 0.90	kJ/mol	NIST
IE	[8.09; 8.23]	eV
IE	8.10	eV	NIST
IE	8.18	eV	NIST
IE	8.23	eV	NIST
IE	8.09	eV	NIST
logPoct/wat	2.365		Crippen Calculated Property
McVol	92.290	ml/mol	McGowan Calculated Property
Pc	3890.00	kPa	KDB
Inp	[840.00; 905.00]
Inp	864.00		NIST
Inp	865.00		NIST
Inp	863.00		NIST
Inp	891.00		NIST
Inp	891.00		NIST
Inp	894.00		NIST
Inp	845.00		NIST
Inp	840.00		NIST
Inp	845.00		NIST
Inp	840.00		NIST
Inp	894.00		NIST
Inp	875.00		NIST
Inp	877.00		NIST
Inp	867.00		NIST
Inp	882.00		NIST
Inp	855.00		NIST
Inp	850.00		NIST
Inp	865.00		NIST
Inp	863.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	856.00		NIST
Inp	853.00		NIST
Inp	881.00		NIST
Inp	874.00		NIST
Inp	878.00		NIST
Inp	876.00		NIST
Inp	856.00		NIST
Inp	850.00		NIST
Inp	853.00		NIST
Inp	859.00		NIST
Inp	868.00		NIST
Inp	866.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	882.00		NIST
Inp	882.00		NIST
Inp	878.00		NIST
Inp	873.00		NIST
Inp	894.00		NIST
Inp	Outlier 905.00		NIST
Inp	866.00		NIST
Inp	853.00		NIST
Inp	852.00		NIST
Inp	882.00		NIST
Inp	Outlier 905.00		NIST
Inp	876.00		NIST
Inp	868.00		NIST
Inp	852.00		NIST
I	[1153.00; 1202.00]
I	1178.00		NIST
I	1161.00		NIST
I	1156.00		NIST
I	1190.00		NIST
I	1190.00		NIST
I	1179.00		NIST
I	1188.00		NIST
I	1172.00		NIST
I	1153.00		NIST
I	1168.00		NIST
I	1162.00		NIST
I	Outlier 1202.00		NIST
I	1157.00		NIST
I	1165.00		NIST
I	1167.00		NIST
I	1165.00		NIST
I	1166.00		NIST
I	1187.00		NIST
I	1161.00		NIST
I	1168.00		NIST
I	1187.00		NIST
S°liquid	244.72	J/mol×K	NIST
Tboil	[409.70; 409.96]	K
Tboil	409.96	K	Phase equilibria of three binary systems containing 2,5-dimethylthiophene and 2-ethylthiophene in hydrocarbons
Tboil	409.90	K	KDB
Tboil	409.70	K	NIST
Tc	625.20	K	KDB
Tfus	210.60	K	KDB
Ttriple	[204.87; 210.58]	K
Ttriple	204.87 ± 0.06	K	NIST
Ttriple	210.58 ± 0.03	K	NIST
Ttriple	204.87 ± 0.06	K	NIST
Ttriple	210.58 ± 0.03	K	NIST

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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
Cp,liquid	178.32	J/mol×K	298.15	NIST
ΔfusH	[8.91; 8.91]	kJ/mol	[210.60; 210.60]
ΔfusH	8.91	kJ/mol	210.60	NIST
ΔfusH	8.91	kJ/mol	210.60	NIST
ΔvapH	[39.70; 40.20]	kJ/mol	[298.15; 353.50]
ΔvapH	40.20	kJ/mol	298.15	Experimental study on the thermochemistry of 2,5-dimethylthiophene and its acetyl derivative
ΔvapH	39.70	kJ/mol	353.50	NIST
Pvap	101.33	kPa	409.96	Phase equilibria of three binary systems containing 2,5-dimethylthiophene and 2-ethylthiophene in hydrocarbons
ρl	987.26	kg/m3	293.10	KDB

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	407.20	K	98.70	NIST

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
283.15	100.00	995.51
288.15	100.00	990.41
293.15	100.00	985.3
298.15	100.00	980.2
303.15	100.00	975.1
308.15	100.00	970.0
313.15	100.00	964.84
318.15	100.00	959.75
323.15	100.00	954.64
328.15	100.00	949.46
333.15	100.00	944.28
338.15	100.00	939.09
283.15	2000.00	996.96
288.15	2000.00	991.9
293.15	2000.00	986.82
298.15	2000.00	981.78
303.15	2000.00	976.72
308.15	2000.00	971.66
313.15	2000.00	966.6
318.15	2000.00	961.52
323.15	2000.00	956.46
328.15	2000.00	951.34
333.15	2000.00	946.2
338.15	2000.00	941.08
283.15	5000.00	999.21
288.15	5000.00	994.21
293.15	5000.00	989.21
298.15	5000.00	984.2
303.15	5000.00	979.23
308.15	5000.00	974.22
313.15	5000.00	969.22
318.15	5000.00	964.24
323.15	5000.00	959.26
328.15	5000.00	954.21
333.15	5000.00	949.16
338.15	5000.00	944.14
283.15	7000.00	1000.68
288.15	7000.00	995.72
293.15	7000.00	990.74
298.15	7000.00	985.8
303.15	7000.00	980.88
308.15	7000.00	975.91
313.15	7000.00	970.97
318.15	7000.00	966.0
323.15	7000.00	961.09
328.15	7000.00	956.1
333.15	7000.00	951.09
338.15	7000.00	946.13
283.15	10000.00	1002.83
288.15	10000.00	997.94
293.15	10000.00	993.02
298.15	10000.00	988.14
303.15	10000.00	983.27
308.15	10000.00	978.38
313.15	10000.00	973.5
318.15	10000.00	968.6
323.15	10000.00	963.75
328.15	10000.00	958.85
333.15	10000.00	953.92
338.15	10000.00	949.02
283.15	15000.00	1006.35
288.15	15000.00	1001.53
293.15	15000.00	996.71
298.15	15000.00	991.93
303.15	15000.00	987.17
308.15	15000.00	982.36
313.15	15000.00	977.58
318.15	15000.00	972.8
323.15	15000.00	968.05
328.15	15000.00	963.27
333.15	15000.00	958.46
338.15	15000.00	953.67
283.15	20000.00	1009.74
288.15	20000.00	1005.01
293.15	20000.00	1000.28
298.15	20000.00	995.59
303.15	20000.00	990.9
308.15	20000.00	986.2
313.15	20000.00	981.52
318.15	20000.00	976.83
323.15	20000.00	972.19
328.15	20000.00	967.5
333.15	20000.00	962.79
338.15	20000.00	958.14
283.15	25000.00	1013.04
288.15	25000.00	1008.38
293.15	25000.00	1003.72
298.15	25000.00	999.13
303.15	25000.00	994.52
308.15	25000.00	989.91
313.15	25000.00	985.31
318.15	25000.00	980.72
323.15	25000.00	976.16
328.15	25000.00	971.57
333.15	25000.00	966.97
338.15	25000.00	962.41
283.15	30000.00	1016.24
288.15	30000.00	1011.66
293.15	30000.00	1007.07
298.15	30000.00	1002.53
303.15	30000.00	998.02
308.15	30000.00	993.47
313.15	30000.00	988.97
318.15	30000.00	984.44
323.15	30000.00	979.99
328.15	30000.00	975.49
333.15	30000.00	970.97
338.15	30000.00	966.51
283.15	35000.00	1019.33
288.15	35000.00	1014.81
293.15	35000.00	1010.31
298.15	35000.00	1005.84
303.15	35000.00	1001.4
308.15	35000.00	996.93
313.15	35000.00	992.49
318.15	35000.00	988.06
323.15	35000.00	983.67
328.15	35000.00	979.25
333.15	35000.00	974.83
338.15	35000.00	970.46
283.15	40000.00	1022.34
288.15	40000.00	1017.89
293.15	40000.00	1013.45
298.15	40000.00	1009.04
303.15	40000.00	1004.69
308.15	40000.00	1000.28
313.15	40000.00	995.92
318.15	40000.00	991.55
323.15	40000.00	987.24
328.15	40000.00	982.9
333.15	40000.00	978.55
338.15	40000.00	974.25
283.15	45000.00	1025.27
288.15	45000.00	1020.88
293.15	45000.00	1016.49
298.15	45000.00	1012.17
303.15	45000.00	1007.85
308.15	45000.00	1003.53
313.15	45000.00	999.23
318.15	45000.00	994.93
323.15	45000.00	990.69
328.15	45000.00	986.42
333.15	45000.00	982.15
338.15	45000.00	977.91
283.15	50000.00	1028.12
288.15	50000.00	1023.78
293.15	50000.00	1019.47
298.15	50000.00	1015.2
303.15	50000.00	1010.94
308.15	50000.00	1006.66
313.15	50000.00	1002.44
318.15	50000.00	998.2
323.15	50000.00	994.03
328.15	50000.00	989.84
333.15	50000.00	985.62
338.15	50000.00	981.46
283.15	55000.00	1030.9
288.15	55000.00	1026.62
293.15	55000.00	1022.35
298.15	55000.00	1018.14
303.15	55000.00	1013.93
308.15	55000.00	1009.75
313.15	55000.00	1005.56
318.15	55000.00	1001.39
323.15	55000.00	997.27
328.15	55000.00	993.13
333.15	55000.00	988.98
338.15	55000.00	984.88
283.15	60000.00	1033.6
288.15	60000.00	1029.38
293.15	60000.00	1025.15
298.15	60000.00	1021.01
303.15	60000.00	1016.85
308.15	60000.00	1012.72
313.15	60000.00	1008.58
318.15	60000.00	1004.46
323.15	60000.00	1000.41
328.15	60000.00	996.35
333.15	60000.00	992.25
338.15	60000.00	988.2
283.15	65000.00	1036.24
288.15	65000.00	1032.06
293.15	65000.00	1027.88
298.15	65000.00	1023.8
303.15	65000.00	1019.68
308.15	65000.00	1015.59
313.15	65000.00	1011.53
318.15	65000.00	1007.46
323.15	65000.00	1003.46
328.15	65000.00	999.44
333.15	65000.00	995.41
338.15	65000.00	991.43
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[296.87; 437.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47339e+01
Coefficient B			-3.80718e+03
Coefficient C			-3.33330e+01
Temperature range, min.			296.87
Temperature range, max.			437.39
Pvap	1.33	kPa	296.87	Calculated Property
Pvap	2.99	kPa	312.48	Calculated Property
Pvap	6.16	kPa	328.10	Calculated Property
Pvap	11.79	kPa	343.71	Calculated Property
Pvap	21.22	kPa	359.32	Calculated Property
Pvap	36.19	kPa	374.94	Calculated Property
Pvap	58.91	kPa	390.55	Calculated Property
Pvap	92.05	kPa	406.16	Calculated Property
Pvap	138.77	kPa	421.78	Calculated Property
Pvap	202.66	kPa	437.39	Calculated Property
Pvap	[7.29; 35.06]	kPa	[333.15; 374.15]	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			3.01211e+01
Coefficient B			-5.38395e+03
Coefficient C			-2.08877e+00
Coefficient D			1.43521e-06
Coefficient E			0.00000e+00
Temperature range, min.			333.15
Temperature range, max.			374.15
Pvap	7.29	kPa	333.15	Calculated Property
Pvap	8.85	kPa	337.71	Calculated Property
Pvap	10.69	kPa	342.26	Calculated Property
Pvap	12.85	kPa	346.82	Calculated Property
Pvap	15.36	kPa	351.37	Calculated Property
Pvap	18.27	kPa	355.93	Calculated Property
Pvap	21.64	kPa	360.48	Calculated Property
Pvap	25.52	kPa	365.04	Calculated Property
Pvap	29.97	kPa	369.59	Calculated Property
Pvap	35.06	kPa	374.15	Calculated Property
Pvap	[7.38; 34.32]	kPa	[333.40; 373.50]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.58273e+01
Coefficient B			-4.43470e+03
Coefficient C			-1.27040e+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	7.38	kPa	333.40	Calculated Property
Pvap	8.92	kPa	337.86	Calculated Property
Pvap	10.73	kPa	342.31	Calculated Property
Pvap	12.84	kPa	346.77	Calculated Property
Pvap	15.29	kPa	351.22	Calculated Property
Pvap	18.12	kPa	355.68	Calculated Property
Pvap	21.39	kPa	360.13	Calculated Property
Pvap	25.14	kPa	364.59	Calculated Property
Pvap	29.43	kPa	369.04	Calculated Property
Pvap	34.32	kPa	373.50	Calculated Property

Similar Compounds

Find more compounds similar to Thiophene, 2,5-dimethyl-.

Mixtures

• Thiophene, 2,5-dimethyl- + Decane

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Phase equilibria of three binary systems containing 2,5-dimethylthiophene and 2-ethylthiophene in hydrocarbons
• Experimental study on the thermochemistry of 2,5-dimethylthiophene and its acetyl derivative
• Densities at high pressures and derived properties of thiophenes
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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