Chemical Properties of Phenolphthalein (CAS 77-09-8)

InChI

InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

InChI Key

KJFMBFZCATUALV-UHFFFAOYSA-N

Formula

C20H14O4

SMILES

O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21

Molecular Weight¹

318.32

CAS

77-09-8

Other Names

• .alpha, alpha.-Di(p-hydroxyphenyl)phthalide
• 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxyphenyl)-
• 3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone
• 3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3h)-one
• 3,3-Bis(4-hydroxyphenyl)phthalide
• 3,3-Bis(p-hydroxyphenyl)phthalide
• Alophen
• Chocolax
• Dihydroxyphthalophenone
• Doxidan
• Espotabs
• Euchessina
• Evac-Q-Tabs
• Evac-Q-kit
• Evac-Q-kwik
• Evac-U-gen
• Ex-Lax
• Feen-A-Mint Gum
• Feen-A-Mint Laxative Mints
• Fenolftalein
• Koprol
• Laxogen
• Lilo
• NCI-C55798
• NSC 10464
• Phenolax
• Phenolphthalein,white
• Phenolphthalein,yellow
• Phenophthalein
• Phillips Gelcaps
• Phthalide 3,3,-bis(p-hydroxyphenyl)-
• Phthalimetten
• Phthalin
• Purga
• Purgen
• Purgophen
• Spulmako-lax
• Trilax
• component of Agoral

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	41.26	kJ/mol	Joback Calculated Property
log10WS	[-3.20; -2.90]
log10WS	-3.20		Aq. Solubility Prediction
log10WS	-2.90		Estimated Solubility
logPoct/wat	3.560		Crippen Calculated Property
McVol	229.700	ml/mol	McGowan Calculated Property
Tfus	[534.40; 535.70]	K
Tfus	534.40	K	Aq. Solubility Prediction
Tfus	534.70 ± 2.00	K	NIST
Tfus	535.70 ± 1.50	K	NIST
Ttriple	534.00 ± 2.00	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, Ionization energy 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	[711.79; 872.96]	J/mol×K	[960.12; 1234.72]
Cp,gas	711.79	J/mol×K	960.12	Joback Calculated Property
Cp,gas	731.65	J/mol×K	1005.89	Joback Calculated Property
Cp,gas	753.58	J/mol×K	1051.65	Joback Calculated Property
Cp,gas	778.14	J/mol×K	1097.42	Joback Calculated Property
Cp,gas	805.86	J/mol×K	1143.19	Joback Calculated Property
Cp,gas	837.28	J/mol×K	1188.95	Joback Calculated Property
Cp,gas	872.96	J/mol×K	1234.72	Joback Calculated Property
ΔfusH	[51.05; 51.05]	kJ/mol	[534.00; 534.00]
ΔfusH	51.05	kJ/mol	534.00	NIST
ΔfusH	51.05	kJ/mol	534.00	NIST
ΔfusH	51.05	kJ/mol	534.00	NIST
ΔfusS	95.60	J/mol×K	534.00	NIST

Similar Compounds

Find more compounds similar to Phenolphthalein.

Sources

• 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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
These property values are available through the Cheméo API. A free account gives you an access key.