Chemical Properties of Cubane-1,4-dicarboylic acid dimethyl ester

InChI

InChI=1S/C12H12O4/c1-15-9(13)11-3-6-4(11)8-5(11)7(3)12(6,8)10(14)16-2/h3-8H,1-2H3

InChI Key

OXBMFCGRQJNAOY-UHFFFAOYSA-N

Formula

C12H12O4

SMILES

COC(=O)C12C3C4C1C1C2C3C41C(=O)OC

Molecular Weight¹

220.22

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-6218.10 ± 1.40	kJ/mol	NIST
ΔfH°gas	-224.45	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-219.00 ± 2.10	kJ/mol	NIST
ΔfusH°	31.57	kJ/mol	Joback Calculated Property
ΔsubH°	[117.20; 118.90]	kJ/mol
ΔsubH°	117.20 ± 3.90	kJ/mol	NIST
ΔsubH°	118.90 ± 3.80	kJ/mol	NIST
ΔsubH°	118.90 ± 3.80	kJ/mol	NIST
ΔvapH°	88.50 ± 2.20	kJ/mol	NIST
IE	9.40	eV	Relay (1.0) Calculated Property
logPoct/wat	0.070		Crippen Calculated Property
McVol	140.520	ml/mol	McGowan Calculated Property
Tfus	[437.80; 437.80]	K
Tfus	437.80 ± 0.50	K	NIST
Tfus	437.80 ± 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, 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
Cp,gas	[425.43; 491.54]	J/mol×K	[580.88; 784.60]
Cp,gas	425.43	J/mol×K	580.88	Joback Calculated Property
Cp,gas	438.29	J/mol×K	614.83	Joback Calculated Property
Cp,gas	450.03	J/mol×K	648.79	Joback Calculated Property
Cp,gas	460.94	J/mol×K	682.74	Joback Calculated Property
Cp,gas	471.29	J/mol×K	716.69	Joback Calculated Property
Cp,gas	481.40	J/mol×K	750.64	Joback Calculated Property
Cp,gas	491.54	J/mol×K	784.60	Joback Calculated Property
Cp,solid	251.10	J/mol×K	298.15	NIST
ΔfusH	[38.10; 41.00]	kJ/mol	[437.80; 438.20]
ΔfusH	41.00	kJ/mol	437.80	NIST
ΔfusH	41.00	kJ/mol	437.80	NIST
ΔfusH	41.00	kJ/mol	437.80	NIST
ΔfusH	38.10	kJ/mol	438.20	NIST
ΔfusS	[93.70; 93.70]	J/mol×K	[437.80; 437.80]
ΔfusS	93.70	J/mol×K	437.80	NIST
ΔfusS	93.70	J/mol×K	437.80	NIST

Similar Compounds

Find more compounds similar to Cubane-1,4-dicarboylic acid dimethyl ester.

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

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