Chemical Properties of Diethyl sulfate (CAS 64-67-5)

InChI

InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3

InChI Key

DENRZWYUOJLTMF-UHFFFAOYSA-N

Formula

C4H10O4S

SMILES

CCOS(=O)(=O)OCC

Molecular Weight¹

154.19

CAS

64-67-5

Other Names

• DES
• Diaethylsulfat
• Diethyl sulphate
• Diethylester kyseliny sirove
• Ethyl sulfate
• NSC 56380
• Sulfuric acid, diethyl ester
• Sulphuric acid diethyl ester
• UN 1594

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• γ : Surface Tension (N/m).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-2792.30 ± 0.96	kJ/mol	NIST
ΔfH°gas	-756.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-812.90 ± 1.00	kJ/mol	NIST
ΔfusH°	19.87	kJ/mol	Joback Calculated Property
ΔvapH°	57.00 ± 2.00	kJ/mol	NIST
log10WS	-0.92		Relay (1.0) Calculated Property
logPoct/wat	0.304		Crippen Calculated Property
McVol	107.050	ml/mol	McGowan Calculated Property
Tfus	[247.15; 249.15]	K
Tfus	249.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	248.75	K	NIST
Tfus	247.15 ± 0.50	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[50.10; 54.90]	kJ/mol	[401.00; 448.50]
ΔvapH	54.90	kJ/mol	401.00	NIST
ΔvapH	50.10	kJ/mol	448.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[167.16; 331.92]	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			8.34920e+01
Coefficient B			2.91030e-01
Coefficient C			9.38000e-05
Coefficient D			-1.36400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	167.16	J/mol×K	273.00	Calculated Property
Cp,gas	192.15	J/mol×K	353.78	Calculated Property
Cp,gas	216.48	J/mol×K	434.56	Calculated Property
Cp,gas	239.71	J/mol×K	515.33	Calculated Property
Cp,gas	261.42	J/mol×K	596.11	Calculated Property
Cp,gas	281.16	J/mol×K	676.89	Calculated Property
Cp,gas	298.52	J/mol×K	757.67	Calculated Property
Cp,gas	313.05	J/mol×K	838.44	Calculated Property
Cp,gas	324.33	J/mol×K	919.22	Calculated Property
Cp,gas	331.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.72]	kPa	[320.00; 482.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.56342e+01
Coefficient B			-4.75927e+03
Coefficient C			-5.05090e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			320.00
Temperature range, max.			482.70
Pvap	0.13	kPa	320.00	Calculated Property
Pvap	0.40	kPa	338.08	Calculated Property
Pvap	1.07	kPa	356.16	Calculated Property
Pvap	2.54	kPa	374.23	Calculated Property
Pvap	5.53	kPa	392.31	Calculated Property
Pvap	11.13	kPa	410.39	Calculated Property
Pvap	20.95	kPa	428.47	Calculated Property
Pvap	37.22	kPa	446.54	Calculated Property
Pvap	62.90	kPa	464.62	Calculated Property
Pvap	101.72	kPa	482.70	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.02]	N/m	[248.15; 481.15]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			6.21294e-02
Coefficient B			-9.76000e-05
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			248.15
Temperature range, max.			481.15
γ	0.04	N/m	248.15	Calculated Property
γ	0.04	N/m	274.04	Calculated Property
γ	0.03	N/m	299.93	Calculated Property
γ	0.03	N/m	325.82	Calculated Property
γ	0.03	N/m	351.71	Calculated Property
γ	0.03	N/m	377.59	Calculated Property
γ	0.02	N/m	403.48	Calculated Property
γ	0.02	N/m	429.37	Calculated Property
γ	0.02	N/m	455.26	Calculated Property
γ	0.02	N/m	481.15	Calculated Property

Similar Compounds

Find more compounds similar to Diethyl sulfate.

Sources

• 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).
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• 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
• KDB
• McGowan Method
• NIST Webbook

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