Chemical Properties of Pyrolan (CAS 87-47-8)

InChI

InChI=1S/C13H15N3O2/c1-10-9-12(18-13(17)15(2)3)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3

InChI Key

GEDIWDLJKRKBFT-UHFFFAOYSA-N

Formula

C13H15N3O2

SMILES

Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1

Molecular Weight¹

245.28

CAS

87-47-8

Other Names

• 1-Fenyl-3-methyl-5-pyrazolylester kyseliny dimethylkarbaminove
• 1-Phenyl-3-methyl-5-pyrazolyl N,N-dimethyl carbamate
• 3-Methyl-1-phenyl-1H-pyrazol-5-yl dimethylcarbamate
• 3-Methyl-1-phenyl-5-pyrazolyl dimethyl carbamate
• 3-Methyl-1-phenylpyrazol-5-yl dimethyl carbamate
• Carbamic acid, dimethyl-, 3-methyl-1-phenyl-1H-pyrazol-5-yl ester
• Carbamic acid, dimethyl-, 3-methyl-1-phenylpyrazol-5-yl ester
• Carbamic acid, dimethyl-, 5-methyl-2-phenyl-pyrazol-3-yl ester
• Dimethyl 5-(3-methyl-1-phenylpyrazolyl) carbamate
• Dimethylcarbamic acid 3-methyl-1-phenyl-1H-pyrazol-5-yl ester
• Dimethylcarbamic acid, 3-methyl-1-phenylpyrazol-5-yl ester
• ENT 17,588
• G 22008
• Geigy G-22008
• NSC 404297
• OMS 20
• Pyralan
• Pyrazol-5-ol, 3-methyl-1-phenyl-, dimethyl carbamate
• Pyrazol-5-ol, 3-methyl-1-phenyl-, dimethyl carbamate (ester)

• 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_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	0.6878		Relay (1.0) Calculated Property
ΔfG°	188.20	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-93.20	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	98.47	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	[-2.09; -2.09]
log10WS	-2.09		Aq. Solubility Prediction
log10WS	-2.09		Estimated Solubility
logPoct/wat	2.241		Crippen Calculated Property
McVol	188.190	ml/mol	McGowan Calculated Property
Pc	2784.00	kPa	Relay (1.0-beta) Calculated Property
Tboil	609.98	K	Relay (1.0) Calculated Property
Tc	885.59	K	Relay (1.0) Calculated Property
Tfus	325.17 ± 0.20	K	NIST
Vc	0.723	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Pyrolan.

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

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