Chemical Properties of Indigo (CAS 12626-73-2)

InChI

InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H

InChI Key

COHYTHOBJLSHDF-UHFFFAOYSA-N

Formula

C16H10N2O2

SMILES

O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21

Molecular Weight¹

262.27

CAS

12626-73-2

Other Names

• Indigotin
• CI 73000
• 3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-
• «DELTA»2,2'-Bipseudoindoxyl
• («DELTA»2,2'(3H,3'H)-Biindole)-3,3'-dione
• («DELTA»2,2'-Biindoline)-3,3'-dione
• Blue No. 201
• C.I. Vat Blue 1
• C.I. 73000
• Cystoceva
• D and C Blue No. 6
• D and C Blue Number 6
• D+C Blue No. 6
• D&C Blue No.6
• D&C Blue 6
• Diindogen
• Indigo Blue
• Indigo Ciba
• Indigo Ciba SL
• Indigo J
• Indigo N
• Indigo NAC
• Indigo NACCO
• Indigo P
• Indigo Powder W
• Indigo Pure BASF
• Indigo Pure BASF Powder K
• Indigo PLN
• Indigo Synthetic
• Indigo VS
• Lithosol Deep Blue B
• Mitsui Indigo Paste
• Mitsui Indigo Pure
• Monolite Fast Navy Blue BV
• Pigment Blue 66
• Synthetic Indigo
• Synthetic Indigo TS
• Vat Blue 1
• Vulcafix Blue R
• Vulcafor Blue A
• Vulcanosine Dark Blue L
• Vulcol Fast Blue GL
• Vynamon Blue A
• 11669 Blue
• (2,2'-Biindoline)-3,3'-dione
• Lithosol deep blue V
• Modr kypova 1
• NCI-C61392
• 2-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
• C.I. pigment blue 66
• D & C blue No 6
• Indigotine
• Indigotin (natural)
• Pigment Indigo
• 2-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one (C.I. Vat Blue 1)

• 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).
• 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).
• 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	60.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.27	kJ/mol	Joback Calculated Property
IE	[7.17; 7.31]	eV
IE	7.31	eV	NIST
IE	7.17	eV	NIST
log10WS	-4.60		Relay (1.0) Calculated Property
logPoct/wat	2.815		Crippen Calculated Property
McVol	185.860	ml/mol	McGowan Calculated Property
Tboil	674.69	K	Relay (1.0) Calculated Property
Tfus	580.04	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 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	[229.66; 571.13]	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			-2.01500e+01
Coefficient B			1.06340e+00
Coefficient C			-5.70120e-04
Coefficient D			9.80000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	229.66	J/mol×K	273.00	Calculated Property
Cp,gas	289.04	J/mol×K	353.78	Calculated Property
Cp,gas	342.34	J/mol×K	434.56	Calculated Property
Cp,gas	389.86	J/mol×K	515.33	Calculated Property
Cp,gas	431.92	J/mol×K	596.11	Calculated Property
Cp,gas	468.83	J/mol×K	676.89	Calculated Property
Cp,gas	500.89	J/mol×K	757.67	Calculated Property
Cp,gas	528.43	J/mol×K	838.44	Calculated Property
Cp,gas	551.73	J/mol×K	919.22	Calculated Property
Cp,gas	571.13	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Indigo.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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