Chemical Properties of Thiophene, tetrahydro-3-methyl- (CAS 4740-00-5)

InChI

InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3

InChI Key

DLABLFPCTXRQMY-UHFFFAOYSA-N

Formula

C5H10S

SMILES

CC1CCSC1

Molecular Weight¹

102.20

CAS

4740-00-5

Other Names

• 3-METHYLTHIACYCLOPENTANE
• 3-METHYLTHIOLANE
• 3-Methyltetrahydrothiophene
• TETRAHYDRO-3-METHYLTHIOPHENE

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (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_fH°_liquid : Liquid phase 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).
• 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.
• 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
ω	0.2460		KDB
ΔcH°liquid	-3896.40 ± 0.59	kJ/mol	NIST
ΔfG°	67.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-60.54 ± 0.84	kJ/mol	NIST
ΔfH°liquid	-102.70 ± 0.79	kJ/mol	NIST
ΔfusH°	6.30	kJ/mol	Joback Calculated Property
ΔvapH°	[42.10; 42.70]	kJ/mol
ΔvapH°	42.10 ± 0.20	kJ/mol	NIST
ΔvapH°	42.20	kJ/mol	NIST
ΔvapH°	42.10 ± 0.10	kJ/mol	NIST
ΔvapH°	42.70	kJ/mol	NIST
log10WS	-1.45		Crippen Calculated Property
logPoct/wat	1.759		Crippen Calculated Property
McVol	86.800	ml/mol	McGowan Calculated Property
Pc	4375.00	kPa	KDB
Inp	[845.00; 869.00]
Inp	869.00		NIST
Inp	845.00		NIST
Inp	846.00		NIST
Inp	847.00		NIST
S°liquid	241.00	J/mol×K	NIST
Tboil	411.50	K	KDB
Tc	641.20	K	KDB
Tfus	192.00	K	KDB
Ttriple	192.00 ± 0.02	K	NIST
Vc	0.302	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.38; 211.47]	J/mol×K	[376.91; 591.90]
Cp,gas	144.38	J/mol×K	376.91	Joback Calculated Property
Cp,gas	157.24	J/mol×K	412.74	Joback Calculated Property
Cp,gas	169.39	J/mol×K	448.57	Joback Calculated Property
Cp,gas	180.86	J/mol×K	484.41	Joback Calculated Property
Cp,gas	191.68	J/mol×K	520.24	Joback Calculated Property
Cp,gas	201.87	J/mol×K	556.07	Joback Calculated Property
Cp,gas	211.47	J/mol×K	591.90	Joback Calculated Property
Cp,liquid	171.80	J/mol×K	298.15	NIST
ΔfusH	[10.37; 10.37]	kJ/mol	[192.00; 192.00]
ΔfusH	10.37	kJ/mol	192.00	NIST
ΔfusH	10.37	kJ/mol	192.00	NIST
ΔvapH	[39.30; 41.30]	kJ/mol	[373.00; 396.50]
ΔvapH	41.30	kJ/mol	373.00	NIST
ΔvapH	39.30	kJ/mol	384.00	NIST
ΔvapH	39.60	kJ/mol	396.50	NIST
ρl	1011.72	kg/m3	293.10	KDB
ΔfusS	54.01	J/mol×K	192.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[300.21; 439.59]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.39939e+01
Coefficient B			-3.30168e+03
Coefficient C			-5.93180e+01
Temperature range, min.			300.21
Temperature range, max.			439.59
Pvap	1.33	kPa	300.21	Calculated Property
Pvap	3.05	kPa	315.70	Calculated Property
Pvap	6.36	kPa	331.18	Calculated Property
Pvap	12.23	kPa	346.67	Calculated Property
Pvap	22.01	kPa	362.16	Calculated Property
Pvap	37.41	kPa	377.64	Calculated Property
Pvap	60.52	kPa	393.13	Calculated Property
Pvap	93.84	kPa	408.62	Calculated Property
Pvap	140.17	kPa	424.10	Calculated Property
Pvap	202.64	kPa	439.59	Calculated Property
Pvap	[9.37; 272.98]	kPa	[340.15; 453.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.94861e+01
Coefficient B			-7.62626e+03
Coefficient C			-9.51868e+00
Coefficient D			5.70298e-06
Temperature range, min.			340.15
Temperature range, max.			453.15
Pvap	9.37	kPa	340.15	Calculated Property
Pvap	15.49	kPa	352.71	Calculated Property
Pvap	24.58	kPa	365.26	Calculated Property
Pvap	37.61	kPa	377.82	Calculated Property
Pvap	55.73	kPa	390.37	Calculated Property
Pvap	80.21	kPa	402.93	Calculated Property
Pvap	112.52	kPa	415.48	Calculated Property
Pvap	154.25	kPa	428.04	Calculated Property
Pvap	207.12	kPa	440.59	Calculated Property
Pvap	272.98	kPa	453.15	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• 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.