Chemical Properties of Phenylphosphonic acid, butyl tridecyl ester

InChI

InChI=1S/C23H41O3P/c1-3-5-7-8-9-10-11-12-13-14-18-22-26-27(24,25-21-6-4-2)23-19-16-15-17-20-23/h15-17,19-20H,3-14,18,21-22H2,1-2H3

InChI Key

WCPFZFHNVDIBGS-UHFFFAOYSA-N

Formula

C23H41O3P

SMILES

CCCCCCCCCCCCCOP(=O)(OCCCC)c1ccccc1

Molecular Weight¹

396.54

• ω : Acentric Factor.
• 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).
• I_np : Non-polar retention indices.
• 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	1.0338		Relay (1.0) Calculated Property
ΔvapH°	123.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-6.61		Relay (1.0) Calculated Property
logPoct/wat	7.649		Crippen Calculated Property
McVol	349.240	ml/mol	McGowan Calculated Property
Pc	952.31	kPa	Relay (1.0-beta) Calculated Property
Inp	[2778.00; 2778.00]
Inp	2778.00		NIST
Inp	2778.00		NIST
Tboil	670.30	K	Relay (1.0) Calculated Property
Tc	862.07	K	Relay (1.0) Calculated Property
Tfus	270.90	K	Relay (1.0) Calculated Property
Vc	1.323	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Phenylphosphonic acid, butyl tridecyl ester.

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
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.