Chemical Properties of Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester (CAS 50512-35-1)

InChI

InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

InChI Key

UFHLMYOGRXOCSL-UHFFFAOYSA-N

Formula

C12H18O4S2

SMILES

CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1

Molecular Weight¹

290.40

CAS

50512-35-1

Other Names

• Di-isopropyl 1,3-dithiolane-2-ylidenemalonate
• Fudiolan
• Fuji 1
• Fujione
• IPT
• Isoprothiolane
• NKK 100
• NNF-109
• SS 11946
• IPT (pesticide)
• Bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate
• Diisopropyl 2-(1,3-dithiolan-2-ylidene)propanedioate
• Malonic acid, 2-(1,3-dithiolan-2-ylidene), diisopropyl ester
• Propanedioic acid, 2-(1,3-dithiolan-2-ylidene)-, 1,3-bis(1-methylethyl) ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6107		Relay (1.0) Calculated Property
ΔfG°	-261.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-738.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.55	kJ/mol	Joback Calculated Property
ΔvapH°	77.69	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-3.59		Relay (1.0) Calculated Property
logPoct/wat	2.581		Crippen Calculated Property
McVol	212.360	ml/mol	McGowan Calculated Property
Pc	2433.84	kPa	Joback Calculated Property
Inp	[2177.00; 2198.00]
Inp	2198.00		NIST
Inp	2177.00		NIST
Inp	2194.00		NIST
Tboil	582.42	K	Relay (1.0) Calculated Property
Tc	771.38	K	Relay (1.0) Calculated Property
Tfus	319.18	K	Relay (1.0) Calculated Property
Vc	0.764	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[573.55; 645.32]	J/mol×K	[747.79; 981.23]
Cp,gas	573.55	J/mol×K	747.79	Joback Calculated Property
Cp,gas	588.07	J/mol×K	786.70	Joback Calculated Property
Cp,gas	601.53	J/mol×K	825.60	Joback Calculated Property
Cp,gas	613.95	J/mol×K	864.51	Joback Calculated Property
Cp,gas	625.36	J/mol×K	903.41	Joback Calculated Property
Cp,gas	635.81	J/mol×K	942.32	Joback Calculated Property
Cp,gas	645.32	J/mol×K	981.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester.

Sources

• Cheméo Relay (1.0)
• 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.