Chemical Properties of 1H-Indole, 2-methyl- (CAS 95-20-5)

InChI

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

InChI Key

BHNHHSOHWZKFOX-UHFFFAOYSA-N

Formula

C9H9N

SMILES

Cc1cc2ccccc2[nH]1

Molecular Weight¹

131.17

CAS

95-20-5

Other Names

• 2-Methyl-1H-indole
• 2-Methylindole
• Indole, 2-methyl-

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4140		Relay (1.0) Calculated Property
ΔfG°	222.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	127.39	kJ/mol	Relay (1.0) Calculated Property
ΔsubH°	88.70 ± 2.40	kJ/mol	NIST
ΔvapH°	69.59	kJ/mol	Relay (1.0) Calculated Property
IE	[7.44; 7.67]	eV
IE	7.67 ± 0.00	eV	NIST
IE	7.67 ± 0.00	eV	NIST
IE	7.44 ± 0.01	eV	NIST
log10WS	-2.33		Relay (1.0) Calculated Property
logPoct/wat	1.994		Crippen Calculated Property
McVol	108.730	ml/mol	McGowan Calculated Property
Pc	4910.29	kPa	Relay (1.0-beta) Calculated Property
Inp	[234.59; 1400.00]
Inp	1385.00		NIST
Inp	1400.00		NIST
Inp	1373.00		NIST
Inp	234.59		NIST
Inp	240.10		NIST
Inp	237.42		NIST
Inp	1373.00		NIST
I	2425.00		NIST
Tboil	[543.00; 545.20]	K
Tboil	545.20	K	NIST
Tboil	543.00 ± 4.00	K	NIST
Tc	799.85	K	Relay (1.0) Calculated Property
Tfus	373.18	K	Relay (1.0) Calculated Property
Ttriple	331.97	K	Thermodynamic properties of 2-methylindole: Experimental and computational results for gas-phase entropy and enthalpy of formation
Vc	0.412	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[409.32; 578.57]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47095e+01
Coefficient B			-4.56624e+03
Coefficient C			-9.27020e+01
Temperature range, min.			409.32
Temperature range, max.			578.57
Pvap	1.33	kPa	409.32	Calculated Property
Pvap	2.99	kPa	428.13	Calculated Property
Pvap	6.16	kPa	446.93	Calculated Property
Pvap	11.81	kPa	465.74	Calculated Property
Pvap	21.25	kPa	484.54	Calculated Property
Pvap	36.23	kPa	503.35	Calculated Property
Pvap	58.96	kPa	522.15	Calculated Property
Pvap	92.10	kPa	540.96	Calculated Property
Pvap	138.80	kPa	559.76	Calculated Property
Pvap	202.64	kPa	578.57	Calculated Property

Similar Compounds

Find more compounds similar to 1H-Indole, 2-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
• Crippen Method
• Combined experimental and computational study of the energetics of methylindoles
• Thermodynamic properties of 2-methylindole: Experimental and computational results for gas-phase entropy and enthalpy of formation
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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