Chemical Properties of Diisopropyl sulfide (CAS 625-80-9)

InChI

InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3

InChI Key

XYWDPYKBIRQXQS-UHFFFAOYSA-N

Formula

C6H14S

SMILES

CC(C)SC(C)C

Molecular Weight¹

118.24

CAS

625-80-9

Other Names

• (i-C3H7)2S
• 2,2'-Thiobispropane
• 2,4-Dimethyl-3-thiapentane
• DI-ISO-PROPYL SULFIDE
• Diisopropyl sulphide
• Isopropyl sulfide
• Propane, 2,2'-thiobis-
• diisopropylsulfide

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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_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).
• 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).
• 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_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).
• V_COSTALD : COSTALD Characteristic Volume (m³/kmol).
• ω_SRK : SRK acentric factor.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2760		Relay (1.0) Calculated Property
PAff	876.40	kJ/mol	NIST
BasG	846.60	kJ/mol	NIST
ΔcH°liquid	[-4782.77; -4781.70]	kJ/mol
ΔcH°liquid	-4782.77 ± 0.84	kJ/mol	NIST
ΔcH°liquid	-4781.70 ± 2.00	kJ/mol	NIST
ΔfH°gas	[-143.00; -141.50]	kJ/mol
ΔfH°gas	-142.00 ± 1.30	kJ/mol	NIST
ΔfH°gas	-141.50	kJ/mol	NIST
ΔfH°gas	-143.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	[-182.00; -181.10]	kJ/mol
ΔfH°liquid	-181.10 ± 0.96	kJ/mol	NIST
ΔfH°liquid	-182.00 ± 2.00	kJ/mol	NIST
ΔfusH°	8.38	kJ/mol	Joback Calculated Property
ΔvapH°	[39.00; 39.64]	kJ/mol
ΔvapH°	39.64	kJ/mol	NIST
ΔvapH°	39.60 ± 0.20	kJ/mol	NIST
ΔvapH°	39.10	kJ/mol	NIST
ΔvapH°	39.60 ± 0.10	kJ/mol	NIST
ΔvapH°	39.60 ± 0.80	kJ/mol	NIST
ΔvapH°	39.00 ± 1.00	kJ/mol	NIST
ΔvapH°	39.00	kJ/mol	NIST
IE	[8.00; 8.38]	eV
IE	8.20 ± 0.20	eV	NIST
IE	8.00	eV	NIST
IE	8.25 ± 0.01	eV	NIST
IE	8.38 ± 0.05	eV	NIST
IE	8.26	eV	NIST
IE	8.26	eV	NIST
log10WS	[-2.24; -2.24]
log10WS	-2.24		Aq. Solubility Prediction
log10WS	-2.24		Estimated Solubility
logPoct/wat	2.536		Crippen Calculated Property
McVol	111.750	ml/mol	McGowan Calculated Property
Pc	3224.64	kPa	Joback Calculated Property
Inp	[778.00; 788.00]
Inp	788.00		NIST
Inp	787.00		NIST
Inp	788.00		NIST
Inp	788.00		NIST
Inp	Outlier 778.00		NIST
Inp	784.00		NIST
Inp	788.00		NIST
S°liquid	313.05	J/mol×K	NIST
Tboil	[393.00; 412.50]	K
Tboil	393.20	K	NIST
Tboil	393.20	K	NIST
Tboil	393.00 ± 2.00	K	NIST
Tboil	393.00 ± 0.30	K	NIST
Tboil	Outlier 412.50 ± 0.60	K	NIST
Tboil	393.65 ± 0.50	K	NIST
Tboil	393.00 ± 4.00	K	NIST
Tboil	393.00 ± 2.00	K	NIST
Tc	579.18	K	Relay (1.0) Calculated Property
Tfus	[181.10; 195.07]	K
Tfus	181.10	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	181.10	K	Aq. Solubility Prediction
Tfus	195.07 ± 0.10	K	NIST
Ttriple	195.07 ± 0.01	K	NIST
Vc	0.406	m3/kmol	Relay (1.0) Calculated Property
VCOSTALD	0.43	m3/kmol	Hankinson and Thomson (1979), COSTALD parameters Compiled value
ωSRK	0.31		Hankinson and Thomson (1979), COSTALD parameters Compiled value
Zra	0.27		Hankinson and Thomson (1979), COSTALD parameters Compiled value

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	232.00	J/mol×K	298.15	NIST
ΔfusH	[10.41; 10.42]	kJ/mol	[195.07; 195.10]
ΔfusH	10.41	kJ/mol	195.07	NIST
ΔfusH	10.42	kJ/mol	195.10	NIST
ΔfusH	10.42	kJ/mol	195.10	NIST
ΔvapH	[33.80; 39.40]	kJ/mol	[315.50; 393.20]
ΔvapH	38.50	kJ/mol	315.50	NIST
ΔvapH	38.50	kJ/mol	315.50	NIST
ΔvapH	39.40	kJ/mol	356.50	NIST
ΔvapH	37.40	kJ/mol	365.00	NIST
ΔvapH	37.70	kJ/mol	378.50	NIST
ΔvapH	33.80	kJ/mol	393.20	NIST
ΔfusS	53.39	J/mol×K	195.07	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[152.64; 356.54]	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			1.36700e+01
Coefficient B			5.80070e-01
Coefficient C			-2.68800e-04
Coefficient D			3.16000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.64	J/mol×K	273.00	Calculated Property
Cp,gas	186.64	J/mol×K	353.78	Calculated Property
Cp,gas	217.58	J/mol×K	434.56	Calculated Property
Cp,gas	245.54	J/mol×K	515.33	Calculated Property
Cp,gas	270.63	J/mol×K	596.11	Calculated Property
Cp,gas	292.95	J/mol×K	676.89	Calculated Property
Cp,gas	312.61	J/mol×K	757.67	Calculated Property
Cp,gas	329.69	J/mol×K	838.44	Calculated Property
Cp,gas	344.30	J/mol×K	919.22	Calculated Property
Cp,gas	356.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[290.55; 422.13]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44790e+01
Coefficient B			-3.40729e+03
Coefficient C			-5.04570e+01
Temperature range, min.			290.55
Temperature range, max.			422.13
Pvap	1.33	kPa	290.55	Calculated Property
Pvap	3.01	kPa	305.17	Calculated Property
Pvap	6.22	kPa	319.79	Calculated Property
Pvap	11.94	kPa	334.41	Calculated Property
Pvap	21.48	kPa	349.03	Calculated Property
Pvap	36.59	kPa	363.65	Calculated Property
Pvap	59.44	kPa	378.27	Calculated Property
Pvap	92.64	kPa	392.89	Calculated Property
Pvap	139.24	kPa	407.51	Calculated Property
Pvap	202.67	kPa	422.13	Calculated Property
Pvap	[1.30; 3242.69]	kPa	[286.15; 585.71]	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			8.88044e+01
Coefficient B			-7.67655e+03
Coefficient C			-1.10212e+01
Coefficient D			7.64446e-06
Coefficient E			0.00000e+00
Temperature range, min.			286.15
Temperature range, max.			585.71
Pvap	1.30	kPa	286.15	Calculated Property
Pvap	7.38	kPa	319.43	Calculated Property
Pvap	28.35	kPa	352.72	Calculated Property
Pvap	82.72	kPa	386.00	Calculated Property
Pvap	197.84	kPa	419.29	Calculated Property
Pvap	409.08	kPa	452.57	Calculated Property
Pvap	759.43	kPa	485.86	Calculated Property
Pvap	1301.14	kPa	519.14	Calculated Property
Pvap	2100.01	kPa	552.43	Calculated Property
Pvap	3242.69	kPa	585.71	Calculated Property

Similar Compounds

Find more compounds similar to Diisopropyl sulfide.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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