Hydrogen bis[2-(3-chlorophenyl)-2,4-dihydro-4-[[2-hydroxy-5-mesylphenyl]azo]-5-methyl-3H-pyrazol-3-onato(2-)]chromate(1-)

Melting point / freezing point

Link to relevant study record(s)

Reference

Endpoint:

melting point/freezing point

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is from modelling database developed by USEPA

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

MPBPVP v1.43 was used to estimate the Melting point of chromium(3+) ion hydrogen bis(1-(3-chlorophenyl)-4-[(E)-2-(5-methanesulfonyl -2-oxidophenyl)diazen -1-yl]-3-methyl-1H-pyrazol-5-olate)

GLP compliance:

not specified

Type of method:

other: Estimated by calculation

Specific details on test material used for the study:

- Name of test material : chromium(3+) ion hydrogen bis(1-(3-chlorophenyl)-4-[(E)-2-(5-methanesulfonyl-2-oxidophenyl)diazen -1-yl]-3-methyl-1H-pyrazol-5-olate)
- Common name : Hydrogen bis[2-(3-chlorophenyl)-2,4-dihydro-4-[[2-hydroxy-5-mesylphenyl]azo]-5-methyl-3H-pyrazol-3-onato(2-)]chromate(1-)
- Molecular formula : C34H27Cl2CrN8O8S2
- Molecular weight : 862.669 g/mol
- Smiles notation : c1(cccc(c1)Cl)N1N=C([C@@-](C1=O)\N=N\c1c(ccc(S(C)(=O)=O)c1)[O-])C.[Cr+3].O=S(c1cc(c(cc1)[O-])\N=N\[C@@-]1C(=NN(C1=O)c1cc(ccc1)Cl)C)(C)=O
- InChl : 1S/2C17H14ClN4O4S.Cr/c2*1-10-16(17(24)22(21-10)12-5-3-4-11(18)8-12)20-19-14-9-13(27(2,25)26)6-7-15(14)23;/h2*3-9,23H,1-2H3;/q2*-1;+3/p-1/b2*20-19+;
- Substance type : Organic
- Physical state : Solid

Key result

Melting / freezing pt.:

350 °C

Decomposition:

no

Sublimation:

no

Remarks on result:

other: Estimated value

Conclusions:

Based on prediction done using MPBPVP v1.43,the melting point of chromium(3+) ion hydrogen bis(1-(3-chlorophenyl)-4-[(E)-2-(5-methanesulfonyl -2-oxidophenyl)diazen -1-yl]-3-methyl-1H-pyrazol-5-olate) was estimated to be 350 Deg C.

Executive summary:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chromium(3 +) ion hydrogen bis(1 -(3 -chlorophenyl)-4 -[(E)-2 -(5 -methanesulfonyl-2 -oxidophenyl)diazen -1 -yl]-3 -methyl-1H-pyrazol-5 -olate) was predicted.

The melting point of chromium(3 +) ion hydrogen bis(1 -(3 -chlorophenyl)-4 -[(E)-2 -(5 -methanesulfonyl-2 -oxidophenyl)diazen -1 -yl]-3 -methyl-1H-pyrazol-5 -olate) was estimated to be 350 ˚C.

Description of key information

Based on prediction done using MPBPVP v1.43,the melting point of chromium(3 +) ion hydrogen bis(1 -(3 -chlorophenyl)-4 -[(E)-2 -(5 -methanesulfonyl -2 -oxidophenyl)diazen -1 -yl]-3 -methyl-1H-pyrazol-5 -olate) was estimated to be 350 Deg C.

Key value for chemical safety assessment

Melting / freezing point at 101 325 Pa:

350 °C

Additional information

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of chromium(3 +) ion hydrogen bis(1 -(3 -chlorophenyl)-4 -[(E)-2 -(5 -methanesulfonyl-2 -oxidophenyl)diazen -1 -yl]-3 -methyl-1H-pyrazol-5 -olate) was predicted.

The melting point of chromium(3 +) ion hydrogen bis(1 -(3 -chlorophenyl)-4 -[(E)-2 -(5 -methanesulfonyl-2 -oxidophenyl)diazen -1 -yl]-3 -methyl-1H-pyrazol-5 -olate) was estimated to be 350 ˚C.