Chemical Properties of Phosphonothioic acid, phenyl-, O-ethyl O-(4-nitrophenyl) ester (CAS 2104-64-5)

InChI

InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3

InChI Key

AIGRXSNSLVJMEA-UHFFFAOYSA-N

Formula

SMILES

CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1

Molecular Weight¹

323.30

CAS

2104-64-5

Other Names

Phosphonothioic acid, phenyl-, O-ethyl O-(p-nitrophenyl) ester
EPN 300
O-Ethyl O-(p-nitrophenyl) benzenethiophosphonate
O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate
O-Ethyl O-(4-nitrophenyl) benzenethionophosphonate
O-Ethyl O-(4-nitrophenyl) phenylphosphonothioate
Benzenephosphonic acid, thiono-, ethyl-(p-nitrophenyl) ester
Ethoxy-(((4-nitrophenoxy)phenyl)phosphine) sulfide
Ethyl (p-nitrophenyl) benzenethionophosphonate
Ethyl (p-nitrophenyl) benzenethiophosphate
Ethyl (p-nitrophenyl) benzenethiophosphonate
Ethyl (p-nitrophenyl) phenylphosphonothioate
Ethyl (p-nitrophenyl) thionobenzenephosphate
Ethyl (p-nitrophenyl) thionobenzenephosphonate
ENT 17,798
O-Aethyl-O-(4-nitro-phenyl)-phenyl-monothiophosphonat
O-Ethyl phenyl (p-nitrophenyl) thiophosphonate
O-Ethyl O-(p-nitrophenyl) phenylphosphonothiolate
O-Ethyl O-(p-nitrophenyl) phenylphosphorothioate
O-Ethyl-O-((4-nitro-fenyl)-fenyl)-monothiofosfonaat
O-Etil-O-((4-ntiro-fenil)-fenil)-monotiofosfonato
Phenol, p-nitro-, O-ester with O-ethyl phenyl phosphonothioate
Phenylphosphonothioate, O-ethyl-O-p-nitrophenyl-
Phenylthiophosphonate de O-ethyle et O-4-nitrophenyle
PIN
Santox
O-Ethyl-O-p-nitrofenylester kyseliny fenylthiofosfonove
O-(4-Nitrophenyl) O-ethyl phenyl thiophosphonate
OMS 219
Phenylphosphonothioic acid O-ethyl O-p-nitrophenyl ester
EPN
NSC 404840
NSC 8943

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).
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.

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Physical Properties

Property	Value	Unit	Source
ω	0.6807		Relay (1.0) Calculated Property
Δ_fG°	84.43	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-180.89	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	102.03	kJ/mol	Relay (1.0) Calculated Property
IE	8.45	eV	Relay (1.0) Calculated Property
log₁₀WS	-4.62		Relay (1.0) Calculated Property
logP_oct/wat	3.645		Crippen Calculated Property
McVol	226.570	ml/mol	McGowan Calculated Property
P_c	2055.81	kPa	Relay (1.0-beta) Calculated Property
I_np	[2460.00; 2460.00]
I_np	2460.00		NIST
I_np	2460.00		NIST
I_np	2460.00		NIST
T_boil	657.32	K	Relay (1.0) Calculated Property
T_c	930.02	K	Relay (1.0) Calculated Property
T_fus	[309.59; 312.00]	K
T_fus	309.59 ± 0.20	K	NIST
T_fus	312.00 ± 0.20	K	NIST
V_c	0.772	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Δ_fusH	[25.05; 25.05]	kJ/mol	[308.20; 308.20]
Δ_fusH	25.05	kJ/mol	308.20	NIST
Δ_fusH	25.05	kJ/mol	308.20	NIST
Δ_fusH	25.05	kJ/mol	308.20	NIST

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Find more compounds similar to Phosphonothioic acid, phenyl-, O-ethyl O-(4-nitrophenyl) 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

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