Chemical Properties of Bis(3-methylbut-3-enyl) phthalate (CAS 22711-53-1)

InChI

InChI=1S/C18H22O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8H,1,3,9-12H2,2,4H3

InChI Key

PKKCFZFIVBCZMZ-UHFFFAOYSA-N

Formula

C18H22O4

SMILES

C=C(C)CCOC(=O)c1ccccc1C(=O)OCCC(=C)C

Molecular Weight¹

302.36

CAS

22711-53-1

Other Names

• 1,2-Benzenedicarboxylic acid, bis(3-methylbut-3-enyl) ester
• Bis(3-methylbut-3-enyl)-1,2-benzenedicarboxylate
• Phthalic acid, di(3-methylbut-3-enyl) ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-618.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.59	kJ/mol	Joback Calculated Property
ΔvapH°	87.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-4.55		Relay (1.0) Calculated Property
logPoct/wat	3.933		Crippen Calculated Property
McVol	247.000	ml/mol	McGowan Calculated Property
Pc	1567.23	kPa	Joback Calculated Property
Inp	[2116.00; 2118.00]
Inp	2116.00		NIST
Inp	2118.00		NIST
Inp	2116.00		NIST
Tboil	631.05	K	Relay (1.0) Calculated Property
Tfus	264.53	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[345.98; 785.05]	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			1.23740e+01
Coefficient B			1.42564e+00
Coefficient C			-7.80760e-04
Coefficient D			1.27800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	345.98	J/mol×K	273.00	Calculated Property
Cp,gas	424.67	J/mol×K	353.78	Calculated Property
Cp,gas	494.94	J/mol×K	434.56	Calculated Property
Cp,gas	557.20	J/mol×K	515.33	Calculated Property
Cp,gas	611.84	J/mol×K	596.11	Calculated Property
Cp,gas	659.28	J/mol×K	676.89	Calculated Property
Cp,gas	699.92	J/mol×K	757.67	Calculated Property
Cp,gas	734.16	J/mol×K	838.44	Calculated Property
Cp,gas	762.40	J/mol×K	919.22	Calculated Property
Cp,gas	785.05	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bis(3-methylbut-3-enyl) phthalate.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.