Chemical Properties of Phosphoric acid, tris(2-methylphenyl) ester (CAS 78-30-8)

InChI

InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3

InChI Key

YSMRWXYRXBRSND-UHFFFAOYSA-N

Formula

C21H21O4P

SMILES

Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C

Molecular Weight¹

368.36

CAS

78-30-8

Other Names

• NSC 438
• Phosflex 179C
• Phosphoric acid, tri-2-methylphenyl ester
• Phosphoric acid, tri-o-cresyl ester
• Phosphoric acid, tri-o-tolyl ester
• TOCP
• TOFK
• TOTP
• Tri-2-methylphenyl phosphate
• Tri-2-tolyl phosphate
• Tri-O-tolyl ester phosphoric acid
• Tri-o-cresyl phosphate
• Tri-o-tolyl phosphate
• Tricresyl phosphate
• Triorthocresyl phosphate
• Tris(2-methylphenyl) phosphate
• Tris(o-cresyl)-phosphate
• Tris(o-methylphenyl)phosphate
• Tris(o-tolyl) phosphate
• Trojkrezylu fosforan
• o-Cresyl phosphate
• o-Tolyl phosphate
• o-Trikresylphosphate
• o-Trioyl phosphate

• ω : Acentric Factor.
• C_p,solid : Solid phase 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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	0.8112		Relay (1.0) Calculated Property
ΔfG°	-115.85	kJ/mol	Relay (1.0-beta) Calculated Property ⚠️
ΔfH°gas	-476.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	115.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	[-6.01; -6.01]
log10WS	-6.01		Aq. Solubility Prediction
log10WS	-6.01		Estimated Solubility
logPoct/wat	6.257		Crippen Calculated Property
McVol	279.410	ml/mol	McGowan Calculated Property
Pc	1454.76	kPa	Relay (1.0-beta) Calculated Property ⚠️
S°solid,1 bar	570.00	J/mol×K	NIST
Tboil	673.48	K	Relay (1.0) Calculated Property
Tc	983.87	K	Relay (1.0) Calculated Property
Tfus	365.40	K	Relay (1.0) Calculated Property
Vc	1.038	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[530.27; 666.44]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			2.08952e+01
Coefficient B			-8.70453e+03
Coefficient C			-1.07872e+02
Temperature range, min.			530.27
Temperature range, max.			666.44
Pvap	1.33	kPa	530.27	Calculated Property
Pvap	2.72	kPa	545.40	Calculated Property
Pvap	5.29	kPa	560.53	Calculated Property
Pvap	9.85	kPa	575.66	Calculated Property
Pvap	17.64	kPa	590.79	Calculated Property
Pvap	30.51	kPa	605.92	Calculated Property
Pvap	51.07	kPa	621.05	Calculated Property
Pvap	83.01	kPa	636.18	Calculated Property
Pvap	131.33	kPa	651.31	Calculated Property
Pvap	202.67	kPa	666.44	Calculated Property

Similar Compounds

Find more compounds similar to Phosphoric acid, tris(2-methylphenyl) 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
• Determination of Vapor Pressures for Organophosphate Esters
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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