Chemical Properties of Pyracarbolid (CAS 24691-76-7)

InChI

InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)

InChI Key

YPCALTGLHFLNGA-UHFFFAOYSA-N

Formula

C13H15NO2

SMILES

CC1=C(C(=O)Nc2ccccc2)CCCO1

Molecular Weight¹

217.26

CAS

24691-76-7

Other Names

• 2-Methyl-5,6-dihydro-4,4-pyran-3-carbonsaeureanilid
• 2-Methyl-5,6-dihydro-4-H-pyrane-3-carboxylic acid anilide
• 2H-Pyran-5-carboxamide, 3,4-dihydro-6-methyl-N-phenyl-
• 2H-Pyran-5-carboxanilide, 3,4-dihydro-6-methyl-
• 3,4-Dihydro-6-methyl-2H-pyran-5-carboxanilide
• 3,4-Dihydro-6-methyl-N-phenyl-2H-pyran-5-carboxamide
• 4H-Pyran, 5,6-dihydro-2-methyl-3-(phenylcarbamoyl)-
• 5-6-Dihydro-2-methyl-3-(phenylcarbamoyl)-4H-pyrane
• HOE 13764
• HOE 13764 OF
• HOE 2989
• HOE 6052
• HOE 6053
• Pyracarbolide
• Sicarol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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 standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (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	0.5542		Relay (1.0) Calculated Property
ΔfG°	88.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-234.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.35	kJ/mol	Joback Calculated Property
ΔvapH°	81.52	kJ/mol	Relay (1.0) Calculated Property
IE	7.77	eV	Relay (1.0) Calculated Property
log10WS	[-2.56; -2.56]
log10WS	-2.56		Aq. Solubility Prediction
log10WS	-2.56		Estimated Solubility
logPoct/wat	2.710		Crippen Calculated Property
McVol	172.530	ml/mol	McGowan Calculated Property
Pc	3005.73	kPa	Joback Calculated Property
Tboil	611.79	K	Relay (1.0) Calculated Property
Tc	881.64	K	Relay (1.0) Calculated Property
Tfus	[381.40; 383.65]	K
Tfus	383.65	K	Aq. Solubility Prediction
Tfus	381.40 ± 0.20	K	NIST
Vc	0.602	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[465.60; 542.51]	J/mol×K	[687.85; 929.57]
Cp,gas	465.60	J/mol×K	687.85	Joback Calculated Property
Cp,gas	481.34	J/mol×K	728.14	Joback Calculated Property
Cp,gas	495.82	J/mol×K	768.42	Joback Calculated Property
Cp,gas	509.12	J/mol×K	808.71	Joback Calculated Property
Cp,gas	521.30	J/mol×K	849.00	Joback Calculated Property
Cp,gas	532.41	J/mol×K	889.28	Joback Calculated Property
Cp,gas	542.51	J/mol×K	929.57	Joback Calculated Property
ΔfusH	[19.21; 19.21]	kJ/mol	[381.10; 381.10]
ΔfusH	19.21	kJ/mol	381.10	NIST
ΔfusH	19.21	kJ/mol	381.10	NIST

Similar Compounds

Find more compounds similar to Pyracarbolid.

Sources

• Cheméo Relay (1.0)
• 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.