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

• 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).
• 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
ΔfG°	88.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-156.73	kJ/mol	Joback Calculated Property
ΔfusH°	29.35	kJ/mol	Joback Calculated Property
ΔvapH°	66.85	kJ/mol	Joback Calculated Property
log10WS	[-2.56; -2.56]
log10WS	-2.56		Aq. Sol...
log10WS	-2.56		Estimat...
logPoct/wat	2.710		Crippen Calculated Property
McVol	172.530	ml/mol	McGowan Calculated Property
Pc	3005.73	kPa	Joback Calculated Property
Tboil	687.85	K	Joback Calculated Property
Tc	929.57	K	Joback Calculated Property
Tfus	[381.40; 383.65]	K
Tfus	383.65	K	Aq. Sol...
Tfus	381.40 ± 0.20	K	NIST
Vc	0.637	m3/kmol	Joback 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

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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