Chemical Properties of (E)-1-Propene-1,2,3-tricarboxylic acid (CAS 4023-65-8)

InChI

InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

InChI Key

GTZCVFVGUGFEME-HNQUOIGGSA-N

Formula

C6H6O6

SMILES

O=C(O)C=C(CC(=O)O)C(=O)O

Molecular Weight¹

174.11

CAS

4023-65-8

Other Names

• 1-Propene-1,2,3-tricarboxylic acid, trans
• 1-Propene-1,trans-2,3-tricarboxylic acid
• 1-propene-1,2,3-tricarboxylic acid, (E)-
• Aconitic acid, trans
• E-1-propene-1,2,3-tricarboxylic acid, tributyl ester
• trans-1,2,3-propenetricarboxylic acid
• trans-1-propene-1,2,3-tricarboxylic acid
• trans-Aconitate
• trans-achilleaic acid
• trans-achilleic acid
• trans-aconitic acid
• trans-citridinic acid
• trans-equisetic acid
• trans-pyrocitric acid

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

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-1985.80 ± 2.50	kJ/mol	NIST
ΔfH°solid	-1233.00 ± 3.00	kJ/mol	NIST
ΔfusH°	40.62	kJ/mol	Joback Calculated Property
IE	10.50	eV	Relay (1.0) Calculated Property
logPoct/wat	-0.443		Crippen Calculated Property
McVol	113.420	ml/mol	McGowan Calculated Property
Tfus	[455.75; 456.45]	K
Tfus	455.75 ± 0.80	K	NIST
Tfus	456.45 ± 0.60	K	NIST
Tfus	455.75 ± 0.80	K	NIST
Tfus	456.45 ± 0.60	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[301.71; 330.55]	J/mol×K	[777.45; 1001.71]
Cp,gas	301.71	J/mol×K	777.45	Joback Calculated Property
Cp,gas	307.25	J/mol×K	814.83	Joback Calculated Property
Cp,gas	312.42	J/mol×K	852.20	Joback Calculated Property
Cp,gas	317.27	J/mol×K	889.58	Joback Calculated Property
Cp,gas	321.87	J/mol×K	926.96	Joback Calculated Property
Cp,gas	326.28	J/mol×K	964.33	Joback Calculated Property
Cp,gas	330.55	J/mol×K	1001.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-1-Propene-1,2,3-tricarboxylic acid.

Mixtures

• (E)-1-Propene-1,2,3-tricarboxylic acid + Cyclohexanone + Water
• Methyl Isobutyl Ketone + (E)-1-Propene-1,2,3-tricarboxylic acid + Water
• 1-Dodecanol + (E)-1-Propene-1,2,3-tricarboxylic acid + Water
• Benzyl alcohol + (E)-1-Propene-1,2,3-tricarboxylic acid + Water
• Benzene + (E)-1-Propene-1,2,3-tricarboxylic acid + Water
• (E)-1-Propene-1,2,3-tricarboxylic acid + Heptane + Water

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
• Effect of Diluents on Extraction Equilibrium of trans-Aconitic Acid
• 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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