Chemical Properties of 1H-INDOLE (CAS 120-72-9)

InChI

InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key

SIKJAQJRHWYJAI-UHFFFAOYSA-N

Formula

C8H7N

SMILES

c1ccc2[nH]ccc2c1

Molecular Weight¹

117.15

CAS

120-72-9

Other Names

• 1-H-indol
• 1-azaindene
• 1-benzazole
• 1-benzo[b]pyrrole
• 2,3-benzopyrrole
• Benzopyrrole
• Indol
• Ketole
• indole

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• EA : Electron affinity (eV).
• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• ρ_s : Solid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• v_spec : Specific Volume (m³/kg).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	933.40	kJ/mol	NIST
BasG	901.90	kJ/mol	NIST
ΔcH°solid	[-4265.20; -4235.13]	kJ/mol
ΔcH°solid	-4235.13 ± 0.63	kJ/mol	NIST
ΔcH°solid	-4240.50	kJ/mol	NIST
ΔcH°solid	-4265.20 ± 4.20	kJ/mol	NIST
EA	0.00 ± 0.00	eV	NIST
ΔfH°gas	174.93	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	86.65 ± 0.75	kJ/mol	NIST
ΔsubH°	[77.60; 95.00]	kJ/mol
ΔsubH°	77.60 ± 1.10	kJ/mol	NIST
ΔsubH°	95.00	kJ/mol	NIST
IE	[7.75; 8.29]	eV
IE	7.76 ± 0.00	eV	NIST
IE	7.76 ± 0.00	eV	NIST
IE	7.76 ± 0.00	eV	NIST
IE	7.90	eV	NIST
IE	Outlier 8.29 ± 0.05	eV	NIST
IE	7.78	eV	NIST
IE	7.75 ± 0.05	eV	NIST
IE	7.91	eV	NIST
IE	7.92 ± 0.05	eV	NIST
IE	7.75 ± 0.01	eV	NIST
IE	7.87	eV	NIST
log10WS	[-1.52; -1.52]
log10WS	-1.52		Aq. Solubility Prediction
log10WS	-1.52		Estimated Solubility
logPoct/wat	1.686		Crippen Calculated Property
McVol	94.640	ml/mol	McGowan Calculated Property
Inp	[205.26; 1340.00]
Inp	1255.90		NIST
Inp	1281.10		NIST
Inp	1296.00		NIST
Inp	1310.00		NIST
Inp	1303.00		NIST
Inp	1292.00		NIST
Inp	1260.00		NIST
Inp	1263.00		NIST
Inp	1273.00		NIST
Inp	1274.00		NIST
Inp	1291.00		NIST
Inp	1292.00		NIST
Inp	1276.00		NIST
Inp	1265.00		NIST
Inp	1289.00		NIST
Inp	1320.00		NIST
Inp	1287.00		NIST
Inp	1319.00		NIST
Inp	1288.00		NIST
Inp	1288.00		NIST
Inp	1288.00		NIST
Inp	1295.00		NIST
Inp	1295.00		NIST
Inp	1290.00		NIST
Inp	1244.30		NIST
Inp	1290.00		NIST
Inp	1257.00		NIST
Inp	1288.00		NIST
Inp	1291.00		NIST
Inp	1294.00		NIST
Inp	1288.00		NIST
Inp	1328.00		NIST
Inp	1329.00		NIST
Inp	1340.00		NIST
Inp	1305.00		NIST
Inp	1263.00		NIST
Inp	1273.00		NIST
Inp	1295.00		NIST
Inp	1276.00		NIST
Inp	1300.00		NIST
Inp	1293.00		NIST
Inp	1293.00		NIST
Inp	1297.00		NIST
Inp	1294.00		NIST
Inp	1289.00		NIST
Inp	1299.00		NIST
Inp	1300.00		NIST
Inp	1303.00		NIST
Inp	1287.00		NIST
Inp	1316.00		NIST
Inp	1297.00		NIST
Inp	1254.00		NIST
Inp	1282.00		NIST
Inp	1300.00		NIST
Inp	1320.00		NIST
Inp	1297.00		NIST
Inp	1295.00		NIST
Inp	1288.00		NIST
Inp	1303.00		NIST
Inp	1303.00		NIST
Inp	1301.00		NIST
Inp	1278.00		NIST
Inp	1256.00		NIST
Inp	1260.00		NIST
Inp	1307.00		NIST
Inp	1307.00		NIST
Inp	1329.60		NIST
Inp	1283.00		NIST
Inp	1288.00		NIST
Inp	1301.00		NIST
Inp	1310.00		NIST
Inp	1327.00		NIST
Inp	1277.00		NIST
Inp	1248.00		NIST
Inp	1301.00		NIST
Inp	1287.00		NIST
Inp	1289.00		NIST
Inp	1296.00		NIST
Inp	1296.00		NIST
Inp	1282.00		NIST
Inp	1288.00		NIST
Inp	1286.00		NIST
Inp	1260.00		NIST
Inp	1260.00		NIST
Inp	1304.00		NIST
Inp	1328.00		NIST
Inp	1329.00		NIST
Inp	1340.00		NIST
Inp	1270.40		NIST
Inp	1275.20		NIST
Inp	1248.00		NIST
Inp	1250.00		NIST
Inp	1303.00		NIST
Inp	1277.00		NIST
Inp	1248.00		NIST
Inp	1292.00		NIST
Inp	1290.00		NIST
Inp	1255.00		NIST
Inp	1255.00		NIST
Inp	1298.00		NIST
Inp	1297.00		NIST
Inp	1251.00		NIST
Inp	1289.00		NIST
Inp	1340.00		NIST
Inp	1293.00		NIST
Inp	1293.00		NIST
Inp	1279.00		NIST
Inp	1292.00		NIST
Inp	1298.00		NIST
Inp	1298.00		NIST
Inp	1290.00		NIST
Inp	1283.00		NIST
Inp	1255.00		NIST
Inp	1288.00		NIST
Inp	1293.00		NIST
Inp	1304.00		NIST
Inp	1305.00		NIST
Inp	1304.00		NIST
Inp	1303.00		NIST
Inp	1276.00		NIST
Inp	1294.00		NIST
Inp	1269.00		NIST
Inp	1305.00		NIST
Inp	1292.00		NIST
Inp	1264.00		NIST
Inp	1265.00		NIST
Inp	1304.00		NIST
Inp	1304.00		NIST
Inp	1276.00		NIST
Inp	1276.00		NIST
Inp	Outlier 220.80		NIST
Inp	Outlier 222.66		NIST
Inp	Outlier 205.26		NIST
Inp	1293.00		NIST
Inp	1300.00		NIST
Inp	1254.00		NIST
Inp	1295.00		NIST
Inp	1278.00		NIST
Inp	1329.60		NIST
Inp	1327.00		NIST
Inp	1289.00		NIST
Inp	1286.00		NIST
Inp	1329.00		NIST
Inp	1250.00		NIST
I	[2398.00; 2478.00]
I	2449.00		NIST
I	2420.00		NIST
I	2420.00		NIST
I	Outlier 2405.00		NIST
I	2446.00		NIST
I	2444.00		NIST
I	2444.00		NIST
I	2444.00		NIST
I	2465.00		NIST
I	2445.00		NIST
I	2444.00		NIST
I	2441.00		NIST
I	2435.00		NIST
I	2435.00		NIST
I	2444.00		NIST
I	2456.00		NIST
I	2412.00		NIST
I	2446.00		NIST
I	2454.00		NIST
I	2451.00		NIST
I	2476.00		NIST
I	2414.00		NIST
I	2463.00		NIST
I	2436.00		NIST
I	2448.00		NIST
I	2451.00		NIST
I	2431.00		NIST
I	2444.00		NIST
I	2475.00		NIST
I	2478.00		NIST
I	2460.00		NIST
I	2444.00		NIST
I	2450.00		NIST
I	2463.00		NIST
I	2465.00		NIST
I	Outlier 2398.00		NIST
I	2426.00		NIST
I	2471.00		NIST
I	2455.00		NIST
I	2455.00		NIST
I	2471.00		NIST
I	2471.00		NIST
I	2450.00		NIST
I	2449.00		NIST
I	2454.00		NIST
I	2436.00		NIST
I	2475.00		NIST
I	2463.00		NIST
Tboil	[526.00; 527.20]	K
Tboil	527.20	K	NIST
Tboil	526.15 ± 0.60	K	NIST
Tboil	526.65 ± 0.70	K	NIST
Tboil	526.00 ± 4.00	K	NIST
Tfus	[324.00; 326.25]	K
Tfus	325.52	K	Solid-liquid equilibria of indole binary systems
Tfus	325.32	K	Aq. Solubility Prediction
Tfus	324.95 ± 0.05	K	NIST
Tfus	326.25 ± 1.00	K	NIST
Tfus	325.00 ± 2.00	K	NIST
Tfus	324.00 ± 2.00	K	NIST
Tfus	324.80 ± 0.60	K	NIST
Tfus	325.65 ± 0.50	K	NIST
Tfus	325.00 ± 2.00	K	NIST
Tfus	325.65 ± 0.50	K	NIST
Tfus	325.00 ± 3.00	K	NIST
Tfus	324.00 ± 3.00	K	NIST
Tfus	325.70 ± 2.00	K	NIST

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[70.00; 78.40]	kJ/mol	[283.00; 305.50]
ΔsubH	78.40 ± 1.40	kJ/mol	283.00	NIST
ΔsubH	77.80 ± 1.60	kJ/mol	289.00	NIST
ΔsubH	70.00	kJ/mol	292.00	NIST
ΔsubH	75.00	kJ/mol	305.00	NIST
ΔsubH	74.90	kJ/mol	305.50	NIST
ρl	1216.68	kg/m3	298.15	(Liquid + Liquid) Equilibrium for (N,N-Dimethylformamide (DMF) + Hexadecane) at Temperatures between (293.15 and 313.15) K and Ternary Mixtures of (DMF + Hexadecane) with Either Quinoline, or Pyridine, or Pyrrole, or Aniline, or Indole at T = 298.15 K
ρs	[1216.65; 1216.68]	kg/m3	[298.15; 298.15]
ρs	1216.65	kg/m3	298.15	Liquid-Liquid Equilibria for Binary System of Ethanol + Hexadecane at Elevated Temperature and the Ternary Systems of Ethanol + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
ρs	1216.68	kg/m3	298.15	Binary Liquid-Liquid Equilibrium (LLE) for N-Methylformamide (NMF) + Hexadecane between (288.15 and 318.15) K and Ternary LLE for Systems of NMF + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	396.70	K	0.70	NIST

Datasets

Specific volume, m3/kg

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Specific volume, m3/kg - Liquid
323.15	100.00	0.0009
333.15	100.00	0.0009
333.15	10000.00	0.0009
333.15	20000.00	0.0009
333.15	30000.00	0.0009
333.15	40000.00	0.0009
333.15	50000.00	0.0009
343.15	100.00	0.0009
343.15	10000.00	0.0009
343.15	20000.00	0.0009
343.15	30000.00	0.0009
343.15	40000.00	0.0009
343.15	50000.00	0.0009
343.15	60000.00	0.0009
343.15	70000.00	0.0009
343.15	80000.00	0.0009
353.15	100.00	0.0009
353.15	10000.00	0.0009
353.15	20000.00	0.0009
353.15	30000.00	0.0009
353.15	40000.00	0.0009
353.15	50000.00	0.0009
353.15	60000.00	0.0009
353.15	70000.00	0.0009
353.15	80000.00	0.0009
353.15	90000.00	0.0009
353.15	100000.00	0.0009
353.15	110000.00	0.0009
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[394.61; 560.13]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.44186e+01
Coefficient B			-4.23985e+03
Coefficient C			-9.45730e+01
Temperature range, min.			394.61
Temperature range, max.			560.13
Pvap	1.33	kPa	394.61	Calculated Property
Pvap	3.02	kPa	413.00	Calculated Property
Pvap	6.24	kPa	431.39	Calculated Property
Pvap	11.97	kPa	449.78	Calculated Property
Pvap	21.54	kPa	468.17	Calculated Property
Pvap	36.69	kPa	486.57	Calculated Property
Pvap	59.57	kPa	504.96	Calculated Property
Pvap	92.78	kPa	523.35	Calculated Property
Pvap	139.35	kPa	541.74	Calculated Property
Pvap	202.66	kPa	560.13	Calculated Property

Similar Compounds

Find more compounds similar to 1H-INDOLE.

Mixtures

• 1H-INDOLE + Eicosane
• Tetracosane + 1H-INDOLE
• 1H-INDOLE + pentacontane
• Naphthalene, 2-methyl- + 1H-INDOLE + Formamide
• Naphthalene, 2-methyl- + 1,2-Ethanediol + 1H-INDOLE
• Naphthalene, 2-methyl- + Monoethanolamine + 1H-INDOLE
• Naphthalene, 2-methyl- + 1H-INDOLE
• 1H-INDOLE + Biphenyl
• n-Hexane + 1H-INDOLE + Formamide, N-methyl-
• 1H-INDOLE + Heptane + Formamide, N-methyl-
• 1H-INDOLE + Decane + Formamide, N-methyl-
• Dodecane + 1H-INDOLE + Formamide, N-methyl-
• Hexadecane + 1H-INDOLE + Ethanol
• Hexadecane + 1H-INDOLE + Formamide, N-methyl-
• Hexadecane + 1H-INDOLE + Formamide, N,N-dimethyl-

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
• PVT Relationships of Binary Mixtures of Indole with 2-Methylnaphthalene and Biphenyl at 333.15 K and Pressures up to 270 MPa
• Liquid-liquid phase equilibrium for ternary mixtures of formamide (or ethylene glycol, or monoethanolamine) + indole + 2-methylnaphthalene at 308.15 K
• Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation
• Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations
• Additive scheme for calculation of solvation enthalpies of heterocyclic aromatic compounds. Sublimation/vaporization enthalpy at 298.15 K
• Solid-liquid equilibria of indole binary systems
• Liquid-Liquid Equilibrium for Ternary Systems of N-Methylformamide + Pyrrole/Indole + Alkanes at 298.15 K: Phase Equilibrium Measurement and Correlation
• Solute Partitioning Between 1-n-Butyl-3-methylimidazolium Trifluoromethanesulfonate Ionic Liquid and Supercritical CO2
• Liquid-Liquid Equilibria for Binary System of Ethanol + Hexadecane at Elevated Temperature and the Ternary Systems of Ethanol + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
• Binary Liquid-Liquid Equilibrium (LLE) for N-Methylformamide (NMF) + Hexadecane between (288.15 and 318.15) K and Ternary LLE for Systems of NMF + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
• (Liquid + Liquid) Equilibrium for (N,N-Dimethylformamide (DMF) + Hexadecane) at Temperatures between (293.15 and 313.15) K and Ternary Mixtures of (DMF + Hexadecane) with Either Quinoline, or Pyridine, or Pyrrole, or Aniline, or Indole at T = 298.15 K
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.