Chemical Properties of Indole, 3-methyl- (CAS 83-34-1)

InChI

InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

InChI Key

ZFRKQXVRDFCRJG-UHFFFAOYSA-N

Formula

C9H9N

SMILES

Cc1c[nH]c2ccccc12

Molecular Weight¹

131.17

CAS

83-34-1

Other Names

• 1H-Indole, 3-methyl-
• 3-MI
• 3-Methyl-1H-indole
• 3-Methylindole
• 3-Methylindole (skatol)
• 3-methylindole (skatole)
• Indole, 3-methyl- (skatole)
• NSC 122024
• Scatole
• Skatol
• Skatole
• «beta»-Methylindole
• «beta»-Methylindole

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization 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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4036		Relay (1.0) Calculated Property
ΔfG°	227.21	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	132.32	kJ/mol	Relay (1.0) Calculated Property
ΔsubH°	90.40 ± 1.90	kJ/mol	NIST
ΔvapH°	69.82	kJ/mol	Relay (1.0) Calculated Property
IE	[7.51; 7.54]	eV
IE	7.51 ± 0.00	eV	NIST
IE	7.51 ± 0.00	eV	NIST
IE	7.54 ± 0.01	eV	NIST
log10WS	[-2.42; -2.42]
log10WS	-2.42		Aq. Solubility Prediction
log10WS	-2.42		Estimated Solubility
logPoct/wat	1.994		Crippen Calculated Property
McVol	108.730	ml/mol	McGowan Calculated Property
Pc	4623.02	kPa	Relay (1.0-beta) Calculated Property
Inp	[236.66; 1427.00]
Inp	1388.00		NIST
Inp	1402.00		NIST
Inp	1410.00		NIST
Inp	1380.00		NIST
Inp	1410.00		NIST
Inp	1381.00		NIST
Inp	1389.00		NIST
Inp	1399.00		NIST
Inp	1391.00		NIST
Inp	1396.00		NIST
Inp	1383.00		NIST
Inp	1383.00		NIST
Inp	1391.00		NIST
Inp	1395.00		NIST
Inp	1401.00		NIST
Inp	1390.00		NIST
Inp	1391.00		NIST
Inp	1388.00		NIST
Inp	1394.00		NIST
Inp	1398.00		NIST
Inp	1396.00		NIST
Inp	1400.00		NIST
Inp	1381.00		NIST
Inp	1382.00		NIST
Inp	1396.00		NIST
Inp	1399.00		NIST
Inp	1351.00		NIST
Inp	1354.00		NIST
Inp	1408.00		NIST
Inp	1410.00		NIST
Inp	1427.00		NIST
Inp	1374.00		NIST
Inp	1401.00		NIST
Inp	1362.00		NIST
Inp	1388.00		NIST
Inp	1339.00		NIST
Inp	1388.00		NIST
Inp	1351.00		NIST
Inp	1388.00		NIST
Inp	1387.00		NIST
Inp	1388.00		NIST
Inp	1388.00		NIST
Inp	1409.00		NIST
Inp	1402.00		NIST
Inp	1420.00		NIST
Inp	1388.00		NIST
Inp	1390.00		NIST
Inp	1365.00		NIST
Inp	1365.00		NIST
Inp	Outlier 237.80		NIST
Inp	Outlier 239.20		NIST
Inp	Outlier 236.66		NIST
Inp	Outlier 237.80		NIST
Inp	Outlier 237.88		NIST
I	[2452.00; 2530.00]
I	Outlier 2452.00		NIST
I	2516.00		NIST
I	2520.00		NIST
I	2504.00		NIST
I	2489.00		NIST
I	2489.00		NIST
I	2481.00		NIST
I	2486.00		NIST
I	2489.00		NIST
I	2496.00		NIST
I	2468.00		NIST
I	2477.00		NIST
I	2505.00		NIST
I	2492.00		NIST
I	2503.00		NIST
I	2504.00		NIST
I	2514.00		NIST
I	2523.00		NIST
I	2489.00		NIST
I	2484.00		NIST
I	2500.00		NIST
I	2459.00		NIST
I	2490.00		NIST
I	2500.00		NIST
I	Outlier 2530.00		NIST
I	2495.00		NIST
I	2510.00		NIST
I	2484.00		NIST
I	2495.00		NIST
I	2484.00		NIST
I	2484.00		NIST
I	2496.00		NIST
I	2494.00		NIST
I	Outlier 2452.00		NIST
I	2489.00		NIST
I	2468.00		NIST
Tboil	540.34	K	Relay (1.0) Calculated Property
Tc	796.01	K	Relay (1.0) Calculated Property
Tfus	[368.25; 369.32]	K
Tfus	369.32	K	Aq. Solubility Prediction
Tfus	368.25 ± 0.60	K	NIST
Vc	0.406	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.23; 202.63]	kPa	[370.65; 571.62]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47363e+01
Coefficient B			-4.52946e+03
Coefficient C			-9.10340e+01
Temperature range, min.			370.65
Temperature range, max.			571.62
Pvap	0.23	kPa	370.65	Calculated Property
Pvap	0.77	kPa	392.98	Calculated Property
Pvap	2.16	kPa	415.31	Calculated Property
Pvap	5.30	kPa	437.64	Calculated Property
Pvap	11.70	kPa	459.97	Calculated Property
Pvap	23.57	kPa	482.30	Calculated Property
Pvap	44.03	kPa	504.63	Calculated Property
Pvap	77.16	kPa	526.96	Calculated Property
Pvap	128.01	kPa	549.29	Calculated Property
Pvap	202.63	kPa	571.62	Calculated Property

Similar Compounds

Find more compounds similar to Indole, 3-methyl-.

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
• Combined experimental and computational study of the energetics of methylindoles
• 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.