Chemical Properties of 3-((1,1-Dimethylethyl)-thio)-1-propene (CAS 37850-75-2)

InChI

InChI=1S/C7H14S/c1-5-6-8-7(2,3)4/h5H,1,6H2,2-4H3

InChI Key

XIBMCVKDUXKQRS-UHFFFAOYSA-N

Formula

C7H14S

SMILES

C=CCSC(C)(C)C

Molecular Weight¹

130.25

CAS

37850-75-2

Other Names

• Allyl tert-butyl sulphide
• Allyl sec-butyl sulfide
• 5,5-Dimethyl-4-thia-1-hexene

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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 standard conditions (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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-5266.60 ± 2.50	kJ/mol	NIST
ΔfH°gas	-46.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-90.70 ± 1.60	kJ/mol	NIST
ΔfusH°	9.32	kJ/mol	Joback Calculated Property
ΔvapH°	[44.00; 44.80]	kJ/mol
ΔvapH°	44.80	kJ/mol	NIST
ΔvapH°	44.00 ± 1.00	kJ/mol	NIST
ΔvapH°	44.70	kJ/mol	NIST
ΔvapH°	44.80	kJ/mol	NIST
ΔvapH°	44.00 ± 1.00	kJ/mol	NIST
ΔvapH°	44.70	kJ/mol	NIST
IE	8.24	eV	Relay (1.0) Calculated Property
logPoct/wat	2.704		Crippen Calculated Property
McVol	121.540	ml/mol	McGowan Calculated Property
Inp	[855.70; 877.00]
Inp	877.00		NIST
Inp	877.00		NIST
Inp	855.70		NIST
Inp	877.00		NIST
Tboil	409.40	K	Relay (1.0) Calculated Property
Tfus	170.59	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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
ΔvapH	[41.90; 43.10]	kJ/mol	[329.00; 329.00]
ΔvapH	41.90	kJ/mol	329.00	NIST
ΔvapH	43.10	kJ/mol	329.00	NIST
ΔvapH	43.10	kJ/mol	329.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.21; 380.01]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.13390e+01
Coefficient B			7.69050e-01
Coefficient C			-5.11500e-04
Coefficient D			1.33800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.21	J/mol×K	273.00	Calculated Property
Cp,gas	202.64	J/mol×K	353.78	Calculated Property
Cp,gas	237.24	J/mol×K	434.56	Calculated Property
Cp,gas	267.45	J/mol×K	515.33	Calculated Property
Cp,gas	293.68	J/mol×K	596.11	Calculated Property
Cp,gas	316.36	J/mol×K	676.89	Calculated Property
Cp,gas	335.91	J/mol×K	757.67	Calculated Property
Cp,gas	352.75	J/mol×K	838.44	Calculated Property
Cp,gas	367.31	J/mol×K	919.22	Calculated Property
Cp,gas	380.01	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-((1,1-Dimethylethyl)-thio)-1-propene.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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.
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