Chemical Properties of 1,1-Cyclobutanedicarboxylic acid (CAS 5445-51-2)

InChI

InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)

InChI Key

CCQPAEQGAVNNIA-UHFFFAOYSA-N

Formula

C6H8O4

SMILES

O=C(O)C1(C(=O)O)CCC1

Molecular Weight¹

144.13

CAS

5445-51-2

Other Names

• Cyclobutane-1,1-dicarboxylic acid

• C_p,gas : Ideal gas 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	-724.50 ± 1.20	kJ/mol	NIST
ΔfH°solid	-835.70 ± 1.00	kJ/mol	NIST
ΔfusH°	21.32	kJ/mol	Joback Calculated Property
ΔsubH°	[111.20; 111.20]	kJ/mol
ΔsubH°	111.20 ± 0.70	kJ/mol	NIST
ΔsubH°	111.20	kJ/mol	NIST
logPoct/wat	0.326		Crippen Calculated Property
McVol	99.420	ml/mol	McGowan Calculated Property
Tboil	512.82	K	Relay (1.0) Calculated Property
Tfus	437.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[127.75; 339.28]	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			-9.87200e+01
Coefficient B			1.10860e+00
Coefficient C			-1.15420e-03
Coefficient D			4.83600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	127.75	J/mol×K	273.00	Calculated Property
Cp,gas	170.43	J/mol×K	353.78	Calculated Property
Cp,gas	204.76	J/mol×K	434.56	Calculated Property
Cp,gas	232.24	J/mol×K	515.33	Calculated Property
Cp,gas	254.43	J/mol×K	596.11	Calculated Property
Cp,gas	272.83	J/mol×K	676.89	Calculated Property
Cp,gas	288.99	J/mol×K	757.67	Calculated Property
Cp,gas	304.43	J/mol×K	838.44	Calculated Property
Cp,gas	320.69	J/mol×K	919.22	Calculated Property
Cp,gas	339.28	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,1-Cyclobutanedicarboxylic acid.

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

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.
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